2-(dichloromethyl)-3-hydroxybutanenitrile

C5H7Cl2NO — CID 91113373

IUPAC2-(dichloromethyl)-3-hydroxybutanenitrile
SMILESCC(O)C(C#N)C(Cl)Cl
InChIInChI=1S/C5H7Cl2NO/c1-3(9)4(2-8)5(6)7/h3-5,9H,1H3
InChIKeyRQKXOVDGQIGNFM-UHFFFAOYSA-N
MW168.02 g/mol
LogP1.31
Rot. Bonds2

About 2-(dichloromethyl)-3-hydroxybutanenitrile

2-(dichloromethyl)-3-hydroxybutanenitrile (PubChem CID 91113373) has the molecular formula C5H7Cl2NO and a molecular weight of 168.02 g/mol. Its IUPAC name is 2-(dichloromethyl)-3-hydroxybutanenitrile.

Molecular Properties

Compound Name2-(dichloromethyl)-3-hydroxybutanenitrile
PubChem CID91113373
Molecular FormulaC5H7Cl2NO
Molecular Weight168.02 g/mol
Exact Mass166.99
IUPAC Name2-(dichloromethyl)-3-hydroxybutanenitrile
SMILESCC(O)C(C#N)C(Cl)Cl
InChIInChI=1S/C5H7Cl2NO/c1-3(9)4(2-8)5(6)7/h3-5,9H,1H3
InChIKeyRQKXOVDGQIGNFM-UHFFFAOYSA-N
XLogP1.31
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.02
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(dichloromethyl)-3-hydroxybutanenitrile?
The IUPAC name of 2-(dichloromethyl)-3-hydroxybutanenitrile (CID 91113373) is 2-(dichloromethyl)-3-hydroxybutanenitrile.
What is the SMILES notation for 2-(dichloromethyl)-3-hydroxybutanenitrile?
The canonical SMILES for 2-(dichloromethyl)-3-hydroxybutanenitrile is CC(O)C(C#N)C(Cl)Cl.
What is the InChIKey of 2-(dichloromethyl)-3-hydroxybutanenitrile?
The InChIKey is RQKXOVDGQIGNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7Cl2NO/c1-3(9)4(2-8)5(6)7/h3-5,9H,1H3.
What are the key properties of 2-(dichloromethyl)-3-hydroxybutanenitrile?
2-(dichloromethyl)-3-hydroxybutanenitrile has a molecular weight of 168.02 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dichloromethyl)-3-hydroxybutanenitrile is sourced from PubChem (CID 91113373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).