4-chloro-3-cyclopropyl-2-methylbutanenitrile

C8H12ClN — CID 151353427

IUPAC4-chloro-3-cyclopropyl-2-methylbutanenitrile
SMILESCC(C#N)C(CCl)C1CC1
InChIInChI=1S/C8H12ClN/c1-6(5-10)8(4-9)7-2-3-7/h6-8H,2-4H2,1H3
InChIKeyOMYQMRBGLMXGJP-UHFFFAOYSA-N
MW157.64 g/mol
LogP2.41
Rot. Bonds3

About 4-chloro-3-cyclopropyl-2-methylbutanenitrile

4-chloro-3-cyclopropyl-2-methylbutanenitrile (PubChem CID 151353427) has the molecular formula C8H12ClN and a molecular weight of 157.64 g/mol. Its IUPAC name is 4-chloro-3-cyclopropyl-2-methylbutanenitrile.

Molecular Properties

Compound Name4-chloro-3-cyclopropyl-2-methylbutanenitrile
PubChem CID151353427
Molecular FormulaC8H12ClN
Molecular Weight157.64 g/mol
Exact Mass157.07
IUPAC Name4-chloro-3-cyclopropyl-2-methylbutanenitrile
SMILESCC(C#N)C(CCl)C1CC1
InChIInChI=1S/C8H12ClN/c1-6(5-10)8(4-9)7-2-3-7/h6-8H,2-4H2,1H3
InChIKeyOMYQMRBGLMXGJP-UHFFFAOYSA-N
XLogP2.41
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.64
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-cyclopropyl-2-methylbutanenitrile?
The IUPAC name of 4-chloro-3-cyclopropyl-2-methylbutanenitrile (CID 151353427) is 4-chloro-3-cyclopropyl-2-methylbutanenitrile.
What is the SMILES notation for 4-chloro-3-cyclopropyl-2-methylbutanenitrile?
The canonical SMILES for 4-chloro-3-cyclopropyl-2-methylbutanenitrile is CC(C#N)C(CCl)C1CC1.
What is the InChIKey of 4-chloro-3-cyclopropyl-2-methylbutanenitrile?
The InChIKey is OMYQMRBGLMXGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN/c1-6(5-10)8(4-9)7-2-3-7/h6-8H,2-4H2,1H3.
What are the key properties of 4-chloro-3-cyclopropyl-2-methylbutanenitrile?
4-chloro-3-cyclopropyl-2-methylbutanenitrile has a molecular weight of 157.64 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-cyclopropyl-2-methylbutanenitrile is sourced from PubChem (CID 151353427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).