3-(chloromethyl)-4-hydroxybutanenitrile

C5H8ClNO — CID 142075607

IUPAC3-(chloromethyl)-4-hydroxybutanenitrile
SMILESN#CCC(CO)CCl
InChIInChI=1S/C5H8ClNO/c6-3-5(4-8)1-2-7/h5,8H,1,3-4H2
InChIKeyBTPWBQSHTLNZRK-UHFFFAOYSA-N
MW133.58 g/mol
LogP0.75
Rot. Bonds3

About 3-(chloromethyl)-4-hydroxybutanenitrile

3-(chloromethyl)-4-hydroxybutanenitrile (PubChem CID 142075607) has the molecular formula C5H8ClNO and a molecular weight of 133.58 g/mol. Its IUPAC name is 3-(chloromethyl)-4-hydroxybutanenitrile.

Molecular Properties

Compound Name3-(chloromethyl)-4-hydroxybutanenitrile
PubChem CID142075607
Molecular FormulaC5H8ClNO
Molecular Weight133.58 g/mol
Exact Mass133.03
IUPAC Name3-(chloromethyl)-4-hydroxybutanenitrile
SMILESN#CCC(CO)CCl
InChIInChI=1S/C5H8ClNO/c6-3-5(4-8)1-2-7/h5,8H,1,3-4H2
InChIKeyBTPWBQSHTLNZRK-UHFFFAOYSA-N
XLogP0.75
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.58
LogP ≤ 50.75
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 3-(chloromethyl)-4-hydroxybutanenitrile?
The IUPAC name of 3-(chloromethyl)-4-hydroxybutanenitrile (CID 142075607) is 3-(chloromethyl)-4-hydroxybutanenitrile.
What is the SMILES notation for 3-(chloromethyl)-4-hydroxybutanenitrile?
The canonical SMILES for 3-(chloromethyl)-4-hydroxybutanenitrile is N#CCC(CO)CCl.
What is the InChIKey of 3-(chloromethyl)-4-hydroxybutanenitrile?
The InChIKey is BTPWBQSHTLNZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8ClNO/c6-3-5(4-8)1-2-7/h5,8H,1,3-4H2.
What are the key properties of 3-(chloromethyl)-4-hydroxybutanenitrile?
3-(chloromethyl)-4-hydroxybutanenitrile has a molecular weight of 133.58 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-hydroxybutanenitrile is sourced from PubChem (CID 142075607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).