6-(1-hydroxy-4-oxocyclohexyl)pyridine-3-carbonitrile

C12H12N2O2 — CID 66788003

IUPAC6-(1-hydroxy-4-oxocyclohexyl)pyridine-3-carbonitrile
SMILESN#Cc1ccc(C2(O)CCC(=O)CC2)nc1
InChIInChI=1S/C12H12N2O2/c13-7-9-1-2-11(14-8-9)12(16)5-3-10(15)4-6-12/h1-2,8,16H,3-6H2
InChIKeyROQMMVIHFADGGP-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.28
Rot. Bonds1

About 6-(1-hydroxy-4-oxocyclohexyl)pyridine-3-carbonitrile

6-(1-hydroxy-4-oxocyclohexyl)pyridine-3-carbonitrile (PubChem CID 66788003) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 6-(1-hydroxy-4-oxocyclohexyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(1-hydroxy-4-oxocyclohexyl)pyridine-3-carbonitrile
PubChem CID66788003
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name6-(1-hydroxy-4-oxocyclohexyl)pyridine-3-carbonitrile
SMILESN#Cc1ccc(C2(O)CCC(=O)CC2)nc1
InChIInChI=1S/C12H12N2O2/c13-7-9-1-2-11(14-8-9)12(16)5-3-10(15)4-6-12/h1-2,8,16H,3-6H2
InChIKeyROQMMVIHFADGGP-UHFFFAOYSA-N
XLogP1.28
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-(1-hydroxy-4-oxocyclohexyl)pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(1-hydroxy-4-oxocyclohexyl)pyridine-3-carbonitrile?
The IUPAC name of 6-(1-hydroxy-4-oxocyclohexyl)pyridine-3-carbonitrile (CID 66788003) is 6-(1-hydroxy-4-oxocyclohexyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-(1-hydroxy-4-oxocyclohexyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-(1-hydroxy-4-oxocyclohexyl)pyridine-3-carbonitrile is N#Cc1ccc(C2(O)CCC(=O)CC2)nc1.
What is the InChIKey of 6-(1-hydroxy-4-oxocyclohexyl)pyridine-3-carbonitrile?
The InChIKey is ROQMMVIHFADGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c13-7-9-1-2-11(14-8-9)12(16)5-3-10(15)4-6-12/h1-2,8,16H,3-6H2.
What are the key properties of 6-(1-hydroxy-4-oxocyclohexyl)pyridine-3-carbonitrile?
6-(1-hydroxy-4-oxocyclohexyl)pyridine-3-carbonitrile has a molecular weight of 216.24 g/mol, XLogP of 1.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-hydroxy-4-oxocyclohexyl)pyridine-3-carbonitrile is sourced from PubChem (CID 66788003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).