4-chloro-2-(chloromethyl)-2-hydroxybutanenitrile

C5H7Cl2NO — CID 55302440

IUPAC4-chloro-2-(chloromethyl)-2-hydroxybutanenitrile
SMILESN#CC(O)(CCl)CCCl
InChIInChI=1S/C5H7Cl2NO/c6-2-1-5(9,3-7)4-8/h9H,1-3H2
InChIKeyJKWQHNGCYQAYAN-UHFFFAOYSA-N
MW168.02 g/mol
LogP1.11
Rot. Bonds3

About 4-chloro-2-(chloromethyl)-2-hydroxybutanenitrile

4-chloro-2-(chloromethyl)-2-hydroxybutanenitrile (PubChem CID 55302440) has the molecular formula C5H7Cl2NO and a molecular weight of 168.02 g/mol. Its IUPAC name is 4-chloro-2-(chloromethyl)-2-hydroxybutanenitrile.

Molecular Properties

Compound Name4-chloro-2-(chloromethyl)-2-hydroxybutanenitrile
PubChem CID55302440
Molecular FormulaC5H7Cl2NO
Molecular Weight168.02 g/mol
Exact Mass166.99
IUPAC Name4-chloro-2-(chloromethyl)-2-hydroxybutanenitrile
SMILESN#CC(O)(CCl)CCCl
InChIInChI=1S/C5H7Cl2NO/c6-2-1-5(9,3-7)4-8/h9H,1-3H2
InChIKeyJKWQHNGCYQAYAN-UHFFFAOYSA-N
XLogP1.11
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.02
LogP ≤ 51.11
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(chloromethyl)-2-hydroxybutanenitrile?
The IUPAC name of 4-chloro-2-(chloromethyl)-2-hydroxybutanenitrile (CID 55302440) is 4-chloro-2-(chloromethyl)-2-hydroxybutanenitrile.
What is the SMILES notation for 4-chloro-2-(chloromethyl)-2-hydroxybutanenitrile?
The canonical SMILES for 4-chloro-2-(chloromethyl)-2-hydroxybutanenitrile is N#CC(O)(CCl)CCCl.
What is the InChIKey of 4-chloro-2-(chloromethyl)-2-hydroxybutanenitrile?
The InChIKey is JKWQHNGCYQAYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7Cl2NO/c6-2-1-5(9,3-7)4-8/h9H,1-3H2.
What are the key properties of 4-chloro-2-(chloromethyl)-2-hydroxybutanenitrile?
4-chloro-2-(chloromethyl)-2-hydroxybutanenitrile has a molecular weight of 168.02 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(chloromethyl)-2-hydroxybutanenitrile is sourced from PubChem (CID 55302440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).