2-[2-(chloromethyl)cyclopropyl]acetonitrile

C6H8ClN — CID 59591186

IUPAC2-[2-(chloromethyl)cyclopropyl]acetonitrile
SMILESN#CCC1CC1CCl
InChIInChI=1S/C6H8ClN/c7-4-6-3-5(6)1-2-8/h5-6H,1,3-4H2
InChIKeyDOKWZKNCFKXSSM-UHFFFAOYSA-N
MW129.59 g/mol
LogP1.77
Rot. Bonds2

About 2-[2-(chloromethyl)cyclopropyl]acetonitrile

2-[2-(chloromethyl)cyclopropyl]acetonitrile (PubChem CID 59591186) has the molecular formula C6H8ClN and a molecular weight of 129.59 g/mol. Its IUPAC name is 2-[2-(chloromethyl)cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[2-(chloromethyl)cyclopropyl]acetonitrile
PubChem CID59591186
Molecular FormulaC6H8ClN
Molecular Weight129.59 g/mol
Exact Mass129.03
IUPAC Name2-[2-(chloromethyl)cyclopropyl]acetonitrile
SMILESN#CCC1CC1CCl
InChIInChI=1S/C6H8ClN/c7-4-6-3-5(6)1-2-8/h5-6H,1,3-4H2
InChIKeyDOKWZKNCFKXSSM-UHFFFAOYSA-N
XLogP1.77
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 ≤ 51.77
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-[2-(chloromethyl)cyclopropyl]acetonitrile?
The IUPAC name of 2-[2-(chloromethyl)cyclopropyl]acetonitrile (CID 59591186) is 2-[2-(chloromethyl)cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[2-(chloromethyl)cyclopropyl]acetonitrile?
The canonical SMILES for 2-[2-(chloromethyl)cyclopropyl]acetonitrile is N#CCC1CC1CCl.
What is the InChIKey of 2-[2-(chloromethyl)cyclopropyl]acetonitrile?
The InChIKey is DOKWZKNCFKXSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClN/c7-4-6-3-5(6)1-2-8/h5-6H,1,3-4H2.
What are the key properties of 2-[2-(chloromethyl)cyclopropyl]acetonitrile?
2-[2-(chloromethyl)cyclopropyl]acetonitrile has a molecular weight of 129.59 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)cyclopropyl]acetonitrile is sourced from PubChem (CID 59591186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).