4-chloro-3-hydroxy-5-methylhexanenitrile

C7H12ClNO — CID 130147971

IUPAC4-chloro-3-hydroxy-5-methylhexanenitrile
SMILESCC(C)C(Cl)C(O)CC#N
InChIInChI=1S/C7H12ClNO/c1-5(2)7(8)6(10)3-4-9/h5-7,10H,3H2,1-2H3
InChIKeyYAQBMFXLFIXCOU-UHFFFAOYSA-N
MW161.63 g/mol
LogP1.52
Rot. Bonds3

About 4-chloro-3-hydroxy-5-methylhexanenitrile

4-chloro-3-hydroxy-5-methylhexanenitrile (PubChem CID 130147971) has the molecular formula C7H12ClNO and a molecular weight of 161.63 g/mol. Its IUPAC name is 4-chloro-3-hydroxy-5-methylhexanenitrile.

Molecular Properties

Compound Name4-chloro-3-hydroxy-5-methylhexanenitrile
PubChem CID130147971
Molecular FormulaC7H12ClNO
Molecular Weight161.63 g/mol
Exact Mass161.06
IUPAC Name4-chloro-3-hydroxy-5-methylhexanenitrile
SMILESCC(C)C(Cl)C(O)CC#N
InChIInChI=1S/C7H12ClNO/c1-5(2)7(8)6(10)3-4-9/h5-7,10H,3H2,1-2H3
InChIKeyYAQBMFXLFIXCOU-UHFFFAOYSA-N
XLogP1.52
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.63
LogP ≤ 51.52
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-5-methylhexanenitrile?
The IUPAC name of 4-chloro-3-hydroxy-5-methylhexanenitrile (CID 130147971) is 4-chloro-3-hydroxy-5-methylhexanenitrile.
What is the SMILES notation for 4-chloro-3-hydroxy-5-methylhexanenitrile?
The canonical SMILES for 4-chloro-3-hydroxy-5-methylhexanenitrile is CC(C)C(Cl)C(O)CC#N.
What is the InChIKey of 4-chloro-3-hydroxy-5-methylhexanenitrile?
The InChIKey is YAQBMFXLFIXCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClNO/c1-5(2)7(8)6(10)3-4-9/h5-7,10H,3H2,1-2H3.
What are the key properties of 4-chloro-3-hydroxy-5-methylhexanenitrile?
4-chloro-3-hydroxy-5-methylhexanenitrile has a molecular weight of 161.63 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-hydroxy-5-methylhexanenitrile is sourced from PubChem (CID 130147971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).