2-[(1R,3S)-1-hydroxy-3-methylcyclopentyl]benzonitrile

C13H15NO — CID 125425746

IUPAC2-[(1R,3S)-1-hydroxy-3-methylcyclopentyl]benzonitrile
SMILESC[C@H]1CC[C@](O)(c2ccccc2C#N)C1
InChIInChI=1S/C13H15NO/c1-10-6-7-13(15,8-10)12-5-3-2-4-11(12)9-14/h2-5,10,15H,6-8H2,1H3/t10-,13+/m0/s1
InChIKeyAZUXUMOKRPLQNO-GXFFZTMASA-N
MW201.27 g/mol
LogP2.57
Rot. Bonds1

About 2-[(1R,3S)-1-hydroxy-3-methylcyclopentyl]benzonitrile

2-[(1R,3S)-1-hydroxy-3-methylcyclopentyl]benzonitrile (PubChem CID 125425746) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 2-[(1R,3S)-1-hydroxy-3-methylcyclopentyl]benzonitrile.

Molecular Properties

Compound Name2-[(1R,3S)-1-hydroxy-3-methylcyclopentyl]benzonitrile
PubChem CID125425746
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name2-[(1R,3S)-1-hydroxy-3-methylcyclopentyl]benzonitrile
SMILESC[C@H]1CC[C@](O)(c2ccccc2C#N)C1
InChIInChI=1S/C13H15NO/c1-10-6-7-13(15,8-10)12-5-3-2-4-11(12)9-14/h2-5,10,15H,6-8H2,1H3/t10-,13+/m0/s1
InChIKeyAZUXUMOKRPLQNO-GXFFZTMASA-N
XLogP2.57
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(1R,3S)-1-hydroxy-3-methylcyclopentyl]benzonitrile 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 2-[(1R,3S)-1-hydroxy-3-methylcyclopentyl]benzonitrile?
The IUPAC name of 2-[(1R,3S)-1-hydroxy-3-methylcyclopentyl]benzonitrile (CID 125425746) is 2-[(1R,3S)-1-hydroxy-3-methylcyclopentyl]benzonitrile.
What is the SMILES notation for 2-[(1R,3S)-1-hydroxy-3-methylcyclopentyl]benzonitrile?
The canonical SMILES for 2-[(1R,3S)-1-hydroxy-3-methylcyclopentyl]benzonitrile is C[C@H]1CC[C@](O)(c2ccccc2C#N)C1.
What is the InChIKey of 2-[(1R,3S)-1-hydroxy-3-methylcyclopentyl]benzonitrile?
The InChIKey is AZUXUMOKRPLQNO-GXFFZTMASA-N. The full InChI is InChI=1S/C13H15NO/c1-10-6-7-13(15,8-10)12-5-3-2-4-11(12)9-14/h2-5,10,15H,6-8H2,1H3/t10-,13+/m0/s1.
What are the key properties of 2-[(1R,3S)-1-hydroxy-3-methylcyclopentyl]benzonitrile?
2-[(1R,3S)-1-hydroxy-3-methylcyclopentyl]benzonitrile has a molecular weight of 201.27 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S)-1-hydroxy-3-methylcyclopentyl]benzonitrile is sourced from PubChem (CID 125425746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).