2-(chloromethyl)-2-hydroxybutanenitrile

C5H8ClNO — CID 55302774

IUPAC2-(chloromethyl)-2-hydroxybutanenitrile
SMILESCCC(O)(C#N)CCl
InChIInChI=1S/C5H8ClNO/c1-2-5(8,3-6)4-7/h8H,2-3H2,1H3
InChIKeyROYOAHDOQXQMMN-UHFFFAOYSA-N
MW133.58 g/mol
LogP0.89
Rot. Bonds2

About 2-(chloromethyl)-2-hydroxybutanenitrile

2-(chloromethyl)-2-hydroxybutanenitrile (PubChem CID 55302774) has the molecular formula C5H8ClNO and a molecular weight of 133.58 g/mol. Its IUPAC name is 2-(chloromethyl)-2-hydroxybutanenitrile.

Molecular Properties

Compound Name2-(chloromethyl)-2-hydroxybutanenitrile
PubChem CID55302774
Molecular FormulaC5H8ClNO
Molecular Weight133.58 g/mol
Exact Mass133.03
IUPAC Name2-(chloromethyl)-2-hydroxybutanenitrile
SMILESCCC(O)(C#N)CCl
InChIInChI=1S/C5H8ClNO/c1-2-5(8,3-6)4-7/h8H,2-3H2,1H3
InChIKeyROYOAHDOQXQMMN-UHFFFAOYSA-N
XLogP0.89
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.58
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(chloromethyl)-2-hydroxybutanenitrile 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-(chloromethyl)-2-hydroxybutanenitrile?
The IUPAC name of 2-(chloromethyl)-2-hydroxybutanenitrile (CID 55302774) is 2-(chloromethyl)-2-hydroxybutanenitrile.
What is the SMILES notation for 2-(chloromethyl)-2-hydroxybutanenitrile?
The canonical SMILES for 2-(chloromethyl)-2-hydroxybutanenitrile is CCC(O)(C#N)CCl.
What is the InChIKey of 2-(chloromethyl)-2-hydroxybutanenitrile?
The InChIKey is ROYOAHDOQXQMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8ClNO/c1-2-5(8,3-6)4-7/h8H,2-3H2,1H3.
What are the key properties of 2-(chloromethyl)-2-hydroxybutanenitrile?
2-(chloromethyl)-2-hydroxybutanenitrile has a molecular weight of 133.58 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-2-hydroxybutanenitrile is sourced from PubChem (CID 55302774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).