4-chloro-3-hydroxy-3-methylbutanenitrile

C5H8ClNO — CID 12848373

IUPAC4-chloro-3-hydroxy-3-methylbutanenitrile
SMILESCC(O)(CCl)CC#N
InChIInChI=1S/C5H8ClNO/c1-5(8,4-6)2-3-7/h8H,2,4H2,1H3
InChIKeyNESCHGSQHWJNRK-UHFFFAOYSA-N
MW133.58 g/mol
LogP0.89
Rot. Bonds2

About 4-chloro-3-hydroxy-3-methylbutanenitrile

4-chloro-3-hydroxy-3-methylbutanenitrile (PubChem CID 12848373) has the molecular formula C5H8ClNO and a molecular weight of 133.58 g/mol. Its IUPAC name is 4-chloro-3-hydroxy-3-methylbutanenitrile.

Molecular Properties

Compound Name4-chloro-3-hydroxy-3-methylbutanenitrile
PubChem CID12848373
Molecular FormulaC5H8ClNO
Molecular Weight133.58 g/mol
Exact Mass133.03
IUPAC Name4-chloro-3-hydroxy-3-methylbutanenitrile
SMILESCC(O)(CCl)CC#N
InChIInChI=1S/C5H8ClNO/c1-5(8,4-6)2-3-7/h8H,2,4H2,1H3
InChIKeyNESCHGSQHWJNRK-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-hydroxy-3-methylbutanenitrile?
The IUPAC name of 4-chloro-3-hydroxy-3-methylbutanenitrile (CID 12848373) is 4-chloro-3-hydroxy-3-methylbutanenitrile.
What is the SMILES notation for 4-chloro-3-hydroxy-3-methylbutanenitrile?
The canonical SMILES for 4-chloro-3-hydroxy-3-methylbutanenitrile is CC(O)(CCl)CC#N.
What is the InChIKey of 4-chloro-3-hydroxy-3-methylbutanenitrile?
The InChIKey is NESCHGSQHWJNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8ClNO/c1-5(8,4-6)2-3-7/h8H,2,4H2,1H3.
What are the key properties of 4-chloro-3-hydroxy-3-methylbutanenitrile?
4-chloro-3-hydroxy-3-methylbutanenitrile 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 4-chloro-3-hydroxy-3-methylbutanenitrile is sourced from PubChem (CID 12848373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).