CAS RN: 169698-12-8
CAS Name: thiophene-3,4-diamine
OPENEYE Name: thiophene-3,4-diamine
IUPAC Name: thiophene-3,4-diamine
SYSTEMATIC NAME: thiophene-3,4-diamine
MOLECULAR FORMULA: C4H6N2S
MOLECULAR WEIGHT: 114.16884
SMILES: C1=C(C(=CS1)N)N
Structure:
CAS RN: 3886-69-9
CAS Name: (1R)-1-phenylethanamine
OPENEYE Name: (1R)-1-phenylethanamine
IUPAC Name: (1R)-1-phenylethanamine
SYSTEMATIC NAME: (1R)-1-phenylethanamine
MOLECULAR FORMULA: C8H11N
MOLECULAR WEIGHT: 121.17964
SMILES: C[C@H](C1=CC=CC=C1)N
Structure:
CAS RN: 3448-56-4
CAS Name: (E)-1-(methylthio)but-1-en-3-yne
OPENEYE Name: (E)-1-methylsulfanylbut-1-en-3-yne
IUPAC Name: (E)-1-methylsulfanylbut-1-en-3-yne
SYSTEMATIC NAME: (E)-1-methylsulfanylbut-1-en-3-yne
MOLECULAR FORMULA: C5H6S
MOLECULAR WEIGHT: 98.16614
SMILES: CS/C=C/C#C
Structure:
CAS RN: 2373-80-0
CAS Name: (E)-3-(1,3-benzodioxol-5-yl)-2-propenoic acid
OPENEYE Name: (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoic acid
IUPAC Name: (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoic acid
SYSTEMATIC NAME: (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoic acid
MOLECULAR FORMULA: C10H8O4
MOLECULAR WEIGHT: 192.16812
SMILES: C1OC2=C(O1)C=C(C=C2)/C=C/C(=O)O
Structure:
CAS RN: 1522-41-4
CAS Name: (2S)-2-fluoro-3-oxobutanoic acid ethyl ester
OPENEYE Name: ethyl (2S)-2-fluoro-3-oxo-butanoate
IUPAC Name: ethyl (2S)-2-fluoro-3-oxobutanoate
SYSTEMATIC NAME: ethyl (2S)-2-fluoranyl-3-oxidanylidene-butanoate
MOLECULAR FORMULA: C6H9FO3
MOLECULAR WEIGHT: 148.132263
SMILES: CCOC(=O)[C@H](C(=O)C)F
Structure:
CAS RN: 5952-92-1
CAS Name: 1-methyl-4-pyrazolecarboxylic acid
OPENEYE Name: 1-methylpyrazole-4-carboxylic acid
IUPAC Name: 1-methylpyrazole-4-carboxylic acid
SYSTEMATIC NAME: 1-methylpyrazole-4-carboxylic acid
MOLECULAR FORMULA: C5H6N2O2
MOLECULAR WEIGHT: 126.11334
SMILES: CN1C=C(C=N1)C(=O)O
Structure:
CAS RN: 1011-92-3
CAS Name: (E)-2-cyano-3-phenyl-2-propenoic acid
OPENEYE Name: (E)-2-cyano-3-phenyl-prop-2-enoic acid
IUPAC Name: (E)-2-cyano-3-phenylprop-2-enoic acid
SYSTEMATIC NAME: (E)-2-cyano-3-phenyl-prop-2-enoic acid
MOLECULAR FORMULA: C10H7NO2
MOLECULAR WEIGHT: 173.16808
SMILES: C1=CC=C(C=C1)/C=C(\C#N)/C(=O)O
Structure:
CAS RN: 16034-46-1
CAS Name: 2-methyl-3-pyrazolecarboxylic acid
OPENEYE Name: 2-methylpyrazole-3-carboxylic acid
IUPAC Name: 2-methylpyrazole-3-carboxylic acid
SYSTEMATIC NAME: 2-methylpyrazole-3-carboxylic acid
MOLECULAR FORMULA: C5H6N2O2
MOLECULAR WEIGHT: 126.11334
SMILES: CN1C(=CC=N1)C(=O)O
Structure:
CAS RN: 4440-65-7
CAS Name: (E)-3-hexenal
OPENEYE Name: (E)-hex-3-enal
IUPAC Name: (E)-hex-3-enal
SYSTEMATIC NAME: (E)-hex-3-enal
MOLECULAR FORMULA: C6H10O
MOLECULAR WEIGHT: 98.143
SMILES: CC/C=C/CC=O
Structure:
CAS RN: 69112-21-6
CAS Name: (E)-3-hexenal
OPENEYE Name: (E)-hex-3-enal
IUPAC Name: (E)-hex-3-enal
SYSTEMATIC NAME: (E)-hex-3-enal
MOLECULAR FORMULA: C6H10O
MOLECULAR WEIGHT: 98.143
SMILES: CC/C=C/CC=O
Structure:
CAS RN: 55831-56-6
CAS Name: (Z)-3-chloro-2-butenoic acid
OPENEYE Name: (Z)-3-chlorobut-2-enoic acid
IUPAC Name: (Z)-3-chlorobut-2-enoic acid
SYSTEMATIC NAME: (Z)-3-chloranylbut-2-enoic acid
MOLECULAR FORMULA: C4H5ClO2
MOLECULAR WEIGHT: 120.5343
SMILES: C/C(=C/C(=O)O)/Cl
Structure:
CAS RN: 6213-90-7
CAS Name: (Z)-3-chloro-2-butenoic acid
OPENEYE Name: (Z)-3-chlorobut-2-enoic acid
IUPAC Name: (Z)-3-chlorobut-2-enoic acid
SYSTEMATIC NAME: (Z)-3-chloranylbut-2-enoic acid
MOLECULAR FORMULA: C4H5ClO2
MOLECULAR WEIGHT: 120.5343
SMILES: C/C(=C/C(=O)O)/Cl
Structure:
CAS RN: 6214-28-4
CAS Name: (E)-3-chloro-2-butenoic acid
OPENEYE Name: (E)-3-chlorobut-2-enoic acid
IUPAC Name: (E)-3-chlorobut-2-enoic acid
SYSTEMATIC NAME: (E)-3-chloranylbut-2-enoic acid
MOLECULAR FORMULA: C4H5ClO2
MOLECULAR WEIGHT: 120.5343
SMILES: C/C(=C\C(=O)O)/Cl
Structure:
CAS RN: 10487-71-5
CAS Name: (E)-2-butenoyl chloride
OPENEYE Name: (E)-but-2-enoyl chloride
IUPAC Name: (E)-but-2-enoyl chloride
SYSTEMATIC NAME: (E)-but-2-enoyl chloride
MOLECULAR FORMULA: C4H5ClO
MOLECULAR WEIGHT: 104.5349
SMILES: C/C=C/C(=O)Cl
Structure:
CAS RN: 625-35-4
CAS Name: (E)-2-butenoyl chloride
OPENEYE Name: (E)-but-2-enoyl chloride
IUPAC Name: (E)-but-2-enoyl chloride
SYSTEMATIC NAME: (E)-but-2-enoyl chloride
MOLECULAR FORMULA: C4H5ClO
MOLECULAR WEIGHT: 104.5349
SMILES: C/C=C/C(=O)Cl
Structure:
CAS RN: 62949-76-2
CAS Name: (E)-1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)-2-propen-1-one
OPENEYE Name: (E)-1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
IUPAC Name: (E)-1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
SYSTEMATIC NAME: (E)-1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-bis(oxidanyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
MOLECULAR FORMULA: C25H28O4
MOLECULAR WEIGHT: 392.48742
SMILES: CC(=CCC/C(=C/CC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)O)/C)C
Structure:
CAS RN: 710-43-0
CAS Name: (1R,2S)-cyclopropane-1,2-dicarboxylic acid diethyl ester
OPENEYE Name: diethyl (1R,2S)-cyclopropane-1,2-dicarboxylate
IUPAC Name: diethyl (1R,2S)-cyclopropane-1,2-dicarboxylate
SYSTEMATIC NAME: diethyl (1R,2S)-cyclopropane-1,2-dicarboxylate
MOLECULAR FORMULA: C9H14O4
MOLECULAR WEIGHT: 186.20506
SMILES: CCOC(=O)[C@@H]1C[C@@H]1C(=O)OCC
Structure:
CAS RN: 826-34-6
CAS Name: (1S,2R)-cyclopropane-1,2-dicarboxylic acid dimethyl ester
OPENEYE Name: dimethyl (1S,2R)-cyclopropane-1,2-dicarboxylate
IUPAC Name: dimethyl (1S,2R)-cyclopropane-1,2-dicarboxylate
SYSTEMATIC NAME: dimethyl (1S,2R)-cyclopropane-1,2-dicarboxylate
MOLECULAR FORMULA: C7H10O4
MOLECULAR WEIGHT: 158.1519
SMILES: COC(=O)[C@@H]1C[C@@H]1C(=O)OC
Structure:
CAS RN: 285-69-8
CAS Name: (1R,5S)-3,6-dioxabicyclo[3.1.0]hexane
OPENEYE Name: (1R,5S)-3,6-dioxabicyclo[3.1.0]hexane
IUPAC Name: (1R,5S)-3,6-dioxabicyclo[3.1.0]hexane
SYSTEMATIC NAME: (1R,5S)-3,6-dioxabicyclo[3.1.0]hexane
MOLECULAR FORMULA: C4H6O2
MOLECULAR WEIGHT: 86.08924
SMILES: C1[C@@H]2[C@@H](O2)CO1
Structure:
CAS RN: 52334-99-3
CAS Name: 3-mercapto-N-methylpropanamide
OPENEYE Name: N-methyl-3-sulfanyl-propanamide
IUPAC Name: N-methyl-3-sulfanylpropanamide
SYSTEMATIC NAME: N-methyl-3-sulfanyl-propanamide
MOLECULAR FORMULA: C4H9NOS
MOLECULAR WEIGHT: 119.18536
SMILES: CNC(=O)CCS
Structure:
CAS RN: 112575-11-8
CAS Name: 2-(6-bromo-2-pyridinyl)acetonitrile
OPENEYE Name: 2-(6-bromo-2-pyridyl)acetonitrile
IUPAC Name: 2-(6-bromopyridin-2-yl)acetonitrile
SYSTEMATIC NAME: 2-(6-bromanylpyridin-2-yl)ethanenitrile
MOLECULAR FORMULA: C7H5BrN2
MOLECULAR WEIGHT: 197.032
SMILES: C1=CC(=NC(=C1)Br)CC#N
Structure:
CAS RN: 89878-14-8
CAS Name: diethyl(3-pyridinyl)borane
OPENEYE Name: diethyl(3-pyridyl)borane
IUPAC Name: diethyl(pyridin-3-yl)borane
SYSTEMATIC NAME: diethyl(pyridin-3-yl)borane
MOLECULAR FORMULA: C9H14BN
MOLECULAR WEIGHT: 147.02516
SMILES: B(CC)(CC)C1=CN=CC=C1
Structure:
CAS RN: 176526-00-4
CAS Name: 2-pyridin-4-ylbenzaldehyde
OPENEYE Name: 2-(4-pyridyl)benzaldehyde
IUPAC Name: 2-pyridin-4-ylbenzaldehyde
SYSTEMATIC NAME: 2-pyridin-4-ylbenzaldehyde
MOLECULAR FORMULA: C12H9NO
MOLECULAR WEIGHT: 183.20596
SMILES: C1=CC=C(C(=C1)C=O)C2=CC=NC=C2
Structure:
CAS RN: 27911-63-3
CAS Name: (1R)-1-(2-pyridinyl)ethanol
OPENEYE Name: (1R)-1-(2-pyridyl)ethanol
IUPAC Name: (1R)-1-pyridin-2-ylethanol
SYSTEMATIC NAME: (1R)-1-pyridin-2-ylethanol
MOLECULAR FORMULA: C7H9NO
MOLECULAR WEIGHT: 123.15246
SMILES: C[C@H](C1=CC=CC=N1)O
Structure:
CAS RN: 91568-94-4
CAS Name: (R)-phenyl(2-pyridinyl)methanol
OPENEYE Name: (R)-phenyl(2-pyridyl)methanol
IUPAC Name: (R)-phenyl(pyridin-2-yl)methanol
SYSTEMATIC NAME: (R)-phenyl(pyridin-2-yl)methanol
MOLECULAR FORMULA: C12H11NO
MOLECULAR WEIGHT: 185.22184
SMILES: C1=CC=C(C=C1)[C@H](C2=CC=CC=N2)O
Structure:
CAS RN: 257280-25-4
CAS Name: 5-bromo-2-phenoxypyrimidine
OPENEYE Name: 5-bromo-2-phenoxy-pyrimidine
IUPAC Name: 5-bromo-2-phenoxypyrimidine
SYSTEMATIC NAME: 5-bromanyl-2-phenoxy-pyrimidine
MOLECULAR FORMULA: C10H7BrN2O
MOLECULAR WEIGHT: 251.07938
SMILES: C1=CC=C(C=C1)OC2=NC=C(C=N2)Br
Structure:
CAS RN: 32111-21-0
CAS Name: 2-iodopyrazine
OPENEYE Name: 2-iodopyrazine
IUPAC Name: 2-iodopyrazine
SYSTEMATIC NAME: 2-iodanylpyrazine
MOLECULAR FORMULA: C4H3IN2
MOLECULAR WEIGHT: 205.98449
SMILES: C1=CN=C(C=N1)I
Structure:
CAS RN: 36809-26-4
CAS Name: 4-bromo-N,N-diphenylaniline
OPENEYE Name: 4-bromo-N,N-diphenyl-aniline
IUPAC Name: 4-bromo-N,N-diphenylaniline
SYSTEMATIC NAME: 4-bromanyl-N,N-diphenyl-aniline
MOLECULAR FORMULA: C18H14BrN
MOLECULAR WEIGHT: 324.21446
SMILES: C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC=C(C=C3)Br
Structure:
CAS RN: 4949-13-7
CAS Name: 2-fluoropyrazine
OPENEYE Name: 2-fluoropyrazine
IUPAC Name: 2-fluoropyrazine
SYSTEMATIC NAME: 2-fluoranylpyrazine
MOLECULAR FORMULA: C4H3FN2
MOLECULAR WEIGHT: 98.078423
SMILES: C1=CN=C(C=N1)F
Structure:
CAS RN: 17180-93-7
CAS Name: 4-chloropyrimidine
OPENEYE Name: 4-chloropyrimidine
IUPAC Name: 4-chloropyrimidine
SYSTEMATIC NAME: 4-chloranylpyrimidine
MOLECULAR FORMULA: C4H3ClN2
MOLECULAR WEIGHT: 114.53302
SMILES: C1=CN=CN=C1Cl
Structure:
CAS RN: 179051-78-6
CAS Name: 4-chloropyrimidine
OPENEYE Name: 4-chloropyrimidine
IUPAC Name: 4-chloropyrimidine
SYSTEMATIC NAME: 4-chloranylpyrimidine
MOLECULAR FORMULA: C4H3ClN2
MOLECULAR WEIGHT: 114.53302
SMILES: C1=CN=CN=C1Cl
Structure:
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