3-(chloromethyl)-4-cyclopropylbutanenitrile

C8H12ClN — CID 14750499

IUPAC3-(chloromethyl)-4-cyclopropylbutanenitrile
SMILESN#CCC(CCl)CC1CC1
InChIInChI=1S/C8H12ClN/c9-6-8(3-4-10)5-7-1-2-7/h7-8H,1-3,5-6H2
InChIKeyUHZCXLUFPJDCQA-UHFFFAOYSA-N
MW157.64 g/mol
LogP2.56
Rot. Bonds4

About 3-(chloromethyl)-4-cyclopropylbutanenitrile

3-(chloromethyl)-4-cyclopropylbutanenitrile (PubChem CID 14750499) has the molecular formula C8H12ClN and a molecular weight of 157.64 g/mol. Its IUPAC name is 3-(chloromethyl)-4-cyclopropylbutanenitrile.

Molecular Properties

Compound Name3-(chloromethyl)-4-cyclopropylbutanenitrile
PubChem CID14750499
Molecular FormulaC8H12ClN
Molecular Weight157.64 g/mol
Exact Mass157.07
IUPAC Name3-(chloromethyl)-4-cyclopropylbutanenitrile
SMILESN#CCC(CCl)CC1CC1
InChIInChI=1S/C8H12ClN/c9-6-8(3-4-10)5-7-1-2-7/h7-8H,1-3,5-6H2
InChIKeyUHZCXLUFPJDCQA-UHFFFAOYSA-N
XLogP2.56
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.64
LogP ≤ 52.56
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 3-(chloromethyl)-4-cyclopropylbutanenitrile?
The IUPAC name of 3-(chloromethyl)-4-cyclopropylbutanenitrile (CID 14750499) is 3-(chloromethyl)-4-cyclopropylbutanenitrile.
What is the SMILES notation for 3-(chloromethyl)-4-cyclopropylbutanenitrile?
The canonical SMILES for 3-(chloromethyl)-4-cyclopropylbutanenitrile is N#CCC(CCl)CC1CC1.
What is the InChIKey of 3-(chloromethyl)-4-cyclopropylbutanenitrile?
The InChIKey is UHZCXLUFPJDCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN/c9-6-8(3-4-10)5-7-1-2-7/h7-8H,1-3,5-6H2.
What are the key properties of 3-(chloromethyl)-4-cyclopropylbutanenitrile?
3-(chloromethyl)-4-cyclopropylbutanenitrile has a molecular weight of 157.64 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-cyclopropylbutanenitrile is sourced from PubChem (CID 14750499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).