4-[(1S,5S,6S)-4-oxo-1-phenyl-6-bicyclo[3.1.0]hexanyl]benzonitrile

C19H15NO — CID 101001916

IUPAC4-[(1S,5S,6S)-4-oxo-1-phenyl-6-bicyclo[3.1.0]hexanyl]benzonitrile
SMILESN#Cc1ccc([C@@H]2[C@@H]3C(=O)CC[C@]23c2ccccc2)cc1
InChIInChI=1S/C19H15NO/c20-12-13-6-8-14(9-7-13)17-18-16(21)10-11-19(17,18)15-4-2-1-3-5-15/h1-9,17-18H,10-11H2/t17-,18+,19+/m1/s1
InChIKeyNRCAEWKJQXCOOE-QYZOEREBSA-N
MW273.34 g/mol
LogP3.57
Rot. Bonds2

About 4-[(1S,5S,6S)-4-oxo-1-phenyl-6-bicyclo[3.1.0]hexanyl]benzonitrile

4-[(1S,5S,6S)-4-oxo-1-phenyl-6-bicyclo[3.1.0]hexanyl]benzonitrile (PubChem CID 101001916) has the molecular formula C19H15NO and a molecular weight of 273.34 g/mol. Its IUPAC name is 4-[(1S,5S,6S)-4-oxo-1-phenyl-6-bicyclo[3.1.0]hexanyl]benzonitrile.

Molecular Properties

Compound Name4-[(1S,5S,6S)-4-oxo-1-phenyl-6-bicyclo[3.1.0]hexanyl]benzonitrile
PubChem CID101001916
Molecular FormulaC19H15NO
Molecular Weight273.34 g/mol
Exact Mass273.12
IUPAC Name4-[(1S,5S,6S)-4-oxo-1-phenyl-6-bicyclo[3.1.0]hexanyl]benzonitrile
SMILESN#Cc1ccc([C@@H]2[C@@H]3C(=O)CC[C@]23c2ccccc2)cc1
InChIInChI=1S/C19H15NO/c20-12-13-6-8-14(9-7-13)17-18-16(21)10-11-19(17,18)15-4-2-1-3-5-15/h1-9,17-18H,10-11H2/t17-,18+,19+/m1/s1
InChIKeyNRCAEWKJQXCOOE-QYZOEREBSA-N
XLogP3.57
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(1R,5R)-4-oxo-6-phenyl-1-bicyclo[3.1.0]hexanyl]benzonitrile
CID 101069205
(1R,3S,5R,6R)-4-oxo-1,3,6-triphenylbicyclo[3.1.0]hexane-3-carbonitrile
CID 11824276
cis-methyl (1S,2S)-2-(4-cyanophenyl)-1-phenylcyclopropane-1-carboxylate
CID 71511985
4-(1-bromo-4-oxo-2-phenyl-1,3-dihydronaphthalen-2-yl)benzonitrile
CID 23583920
(5S,6S)-5-naphthalen-1-yl-6-naphthalen-2-ylbicyclo[3.1.0]hexan-2-one
CID 102369671
4-[4-[(1S)-2-acetyl-3-oxocyclopentyl]phenyl]benzonitrile
CID 59787802
(14N)benzonitrile
CID 102268532
ethane;4-(5-oxopyrrolidin-2-yl)benzonitrile
CID 143222280
4-[(2S,6S)-6-(4-cyanophenyl)-4-oxothian-2-yl]benzonitrile
CID 122212230
4-[(1S,8R,9S,11R)-10,10-dimethyl-8,11-diphenyl-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]benzonitrile
CID 10741060
4-(1-phenylcyclobutyl)oxybenzonitrile
CID 159749634
methyl (2S,5S)-3-benzoyl-2-(4-cyanophenyl)-5-phenyl-1,2-dihydropyrrole-5-carboxylate
CID 71528429

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,5S,6S)-4-oxo-1-phenyl-6-bicyclo[3.1.0]hexanyl]benzonitrile?
The IUPAC name of 4-[(1S,5S,6S)-4-oxo-1-phenyl-6-bicyclo[3.1.0]hexanyl]benzonitrile (CID 101001916) is 4-[(1S,5S,6S)-4-oxo-1-phenyl-6-bicyclo[3.1.0]hexanyl]benzonitrile.
What is the SMILES notation for 4-[(1S,5S,6S)-4-oxo-1-phenyl-6-bicyclo[3.1.0]hexanyl]benzonitrile?
The canonical SMILES for 4-[(1S,5S,6S)-4-oxo-1-phenyl-6-bicyclo[3.1.0]hexanyl]benzonitrile is N#Cc1ccc([C@@H]2[C@@H]3C(=O)CC[C@]23c2ccccc2)cc1.
What is the InChIKey of 4-[(1S,5S,6S)-4-oxo-1-phenyl-6-bicyclo[3.1.0]hexanyl]benzonitrile?
The InChIKey is NRCAEWKJQXCOOE-QYZOEREBSA-N. The full InChI is InChI=1S/C19H15NO/c20-12-13-6-8-14(9-7-13)17-18-16(21)10-11-19(17,18)15-4-2-1-3-5-15/h1-9,17-18H,10-11H2/t17-,18+,19+/m1/s1.
What are the key properties of 4-[(1S,5S,6S)-4-oxo-1-phenyl-6-bicyclo[3.1.0]hexanyl]benzonitrile?
4-[(1S,5S,6S)-4-oxo-1-phenyl-6-bicyclo[3.1.0]hexanyl]benzonitrile has a molecular weight of 273.34 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,5S,6S)-4-oxo-1-phenyl-6-bicyclo[3.1.0]hexanyl]benzonitrile is sourced from PubChem (CID 101001916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).