2-hydroxy-4-methylpentanenitrile

C6H11NO — CID 12548640

IUPAC2-hydroxy-4-methylpentanenitrile
SMILESCC(C)CC(O)C#N
InChIInChI=1S/C6H11NO/c1-5(2)3-6(8)4-7/h5-6,8H,3H2,1-2H3
InChIKeyHAQDYBJHNGGTLI-UHFFFAOYSA-N
MW113.16 g/mol
LogP0.92
Rot. Bonds2

About 2-hydroxy-4-methylpentanenitrile

2-hydroxy-4-methylpentanenitrile (PubChem CID 12548640) has the molecular formula C6H11NO and a molecular weight of 113.16 g/mol. Its IUPAC name is 2-hydroxy-4-methylpentanenitrile.

Molecular Properties

Compound Name2-hydroxy-4-methylpentanenitrile
PubChem CID12548640
Molecular FormulaC6H11NO
Molecular Weight113.16 g/mol
Exact Mass113.08
IUPAC Name2-hydroxy-4-methylpentanenitrile
SMILESCC(C)CC(O)C#N
InChIInChI=1S/C6H11NO/c1-5(2)3-6(8)4-7/h5-6,8H,3H2,1-2H3
InChIKeyHAQDYBJHNGGTLI-UHFFFAOYSA-N
XLogP0.92
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.16
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

Analyze 2-hydroxy-4-methylpentanenitrile 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-hydroxy-4-methylpentanenitrile?
The IUPAC name of 2-hydroxy-4-methylpentanenitrile (CID 12548640) is 2-hydroxy-4-methylpentanenitrile.
What is the SMILES notation for 2-hydroxy-4-methylpentanenitrile?
The canonical SMILES for 2-hydroxy-4-methylpentanenitrile is CC(C)CC(O)C#N.
What is the InChIKey of 2-hydroxy-4-methylpentanenitrile?
The InChIKey is HAQDYBJHNGGTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO/c1-5(2)3-6(8)4-7/h5-6,8H,3H2,1-2H3.
What are the key properties of 2-hydroxy-4-methylpentanenitrile?
2-hydroxy-4-methylpentanenitrile has a molecular weight of 113.16 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-methylpentanenitrile is sourced from PubChem (CID 12548640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).