2-chloro-3-cyclopropylpropanenitrile

C6H8ClN — CID 12768629

IUPAC2-chloro-3-cyclopropylpropanenitrile
SMILESN#CC(Cl)CC1CC1
InChIInChI=1S/C6H8ClN/c7-6(4-8)3-5-1-2-5/h5-6H,1-3H2
InChIKeyFWHARAIVFFSFOX-UHFFFAOYSA-N
MW129.59 g/mol
LogP1.92
Rot. Bonds2

About 2-chloro-3-cyclopropylpropanenitrile

2-chloro-3-cyclopropylpropanenitrile (PubChem CID 12768629) has the molecular formula C6H8ClN and a molecular weight of 129.59 g/mol. Its IUPAC name is 2-chloro-3-cyclopropylpropanenitrile.

Molecular Properties

Compound Name2-chloro-3-cyclopropylpropanenitrile
PubChem CID12768629
Molecular FormulaC6H8ClN
Molecular Weight129.59 g/mol
Exact Mass129.03
IUPAC Name2-chloro-3-cyclopropylpropanenitrile
SMILESN#CC(Cl)CC1CC1
InChIInChI=1S/C6H8ClN/c7-6(4-8)3-5-1-2-5/h5-6H,1-3H2
InChIKeyFWHARAIVFFSFOX-UHFFFAOYSA-N
XLogP1.92
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.59
LogP ≤ 51.92
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 2-chloro-3-cyclopropylpropanenitrile?
The IUPAC name of 2-chloro-3-cyclopropylpropanenitrile (CID 12768629) is 2-chloro-3-cyclopropylpropanenitrile.
What is the SMILES notation for 2-chloro-3-cyclopropylpropanenitrile?
The canonical SMILES for 2-chloro-3-cyclopropylpropanenitrile is N#CC(Cl)CC1CC1.
What is the InChIKey of 2-chloro-3-cyclopropylpropanenitrile?
The InChIKey is FWHARAIVFFSFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClN/c7-6(4-8)3-5-1-2-5/h5-6H,1-3H2.
What are the key properties of 2-chloro-3-cyclopropylpropanenitrile?
2-chloro-3-cyclopropylpropanenitrile has a molecular weight of 129.59 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-cyclopropylpropanenitrile is sourced from PubChem (CID 12768629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).