4-[(1S)-2-hydroxy-4-oxocyclohex-2-en-1-yl]benzonitrile

C13H11NO2 — CID 7075744

IUPAC4-[(1S)-2-hydroxy-4-oxocyclohex-2-en-1-yl]benzonitrile
SMILESN#Cc1ccc([C@@H]2CCC(=O)C=C2O)cc1
InChIInChI=1S/C13H11NO2/c14-8-9-1-3-10(4-2-9)12-6-5-11(15)7-13(12)16/h1-4,7,12,16H,5-6H2/t12-/m0/s1
InChIKeyHGCRCPFZRRLILS-LBPRGKRZSA-N
MW213.24 g/mol
LogP2.45
Rot. Bonds1

About 4-[(1S)-2-hydroxy-4-oxocyclohex-2-en-1-yl]benzonitrile

4-[(1S)-2-hydroxy-4-oxocyclohex-2-en-1-yl]benzonitrile (PubChem CID 7075744) has the molecular formula C13H11NO2 and a molecular weight of 213.24 g/mol. Its IUPAC name is 4-[(1S)-2-hydroxy-4-oxocyclohex-2-en-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(1S)-2-hydroxy-4-oxocyclohex-2-en-1-yl]benzonitrile
PubChem CID7075744
Molecular FormulaC13H11NO2
Molecular Weight213.24 g/mol
Exact Mass213.08
IUPAC Name4-[(1S)-2-hydroxy-4-oxocyclohex-2-en-1-yl]benzonitrile
SMILESN#Cc1ccc([C@@H]2CCC(=O)C=C2O)cc1
InChIInChI=1S/C13H11NO2/c14-8-9-1-3-10(4-2-9)12-6-5-11(15)7-13(12)16/h1-4,7,12,16H,5-6H2/t12-/m0/s1
InChIKeyHGCRCPFZRRLILS-LBPRGKRZSA-N
XLogP2.45
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-2-hydroxy-4-oxocyclohex-2-en-1-yl]benzonitrile?
The IUPAC name of 4-[(1S)-2-hydroxy-4-oxocyclohex-2-en-1-yl]benzonitrile (CID 7075744) is 4-[(1S)-2-hydroxy-4-oxocyclohex-2-en-1-yl]benzonitrile.
What is the SMILES notation for 4-[(1S)-2-hydroxy-4-oxocyclohex-2-en-1-yl]benzonitrile?
The canonical SMILES for 4-[(1S)-2-hydroxy-4-oxocyclohex-2-en-1-yl]benzonitrile is N#Cc1ccc([C@@H]2CCC(=O)C=C2O)cc1.
What is the InChIKey of 4-[(1S)-2-hydroxy-4-oxocyclohex-2-en-1-yl]benzonitrile?
The InChIKey is HGCRCPFZRRLILS-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H11NO2/c14-8-9-1-3-10(4-2-9)12-6-5-11(15)7-13(12)16/h1-4,7,12,16H,5-6H2/t12-/m0/s1.
What are the key properties of 4-[(1S)-2-hydroxy-4-oxocyclohex-2-en-1-yl]benzonitrile?
4-[(1S)-2-hydroxy-4-oxocyclohex-2-en-1-yl]benzonitrile has a molecular weight of 213.24 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-2-hydroxy-4-oxocyclohex-2-en-1-yl]benzonitrile is sourced from PubChem (CID 7075744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).