2-(chloromethyl)prop-2-enenitrile

C4H4ClN — CID 24308

IUPAC2-(chloromethyl)prop-2-enenitrile
SMILESC=C(C#N)CCl
InChIInChI=1S/C4H4ClN/c1-4(2-5)3-6/h1-2H2
InChIKeyQIBPJPNDSZRXRO-UHFFFAOYSA-N
MW101.54 g/mol
LogP1.30
Rot. Bonds1

About 2-(chloromethyl)prop-2-enenitrile

2-(chloromethyl)prop-2-enenitrile (PubChem CID 24308) has the molecular formula C4H4ClN and a molecular weight of 101.54 g/mol. Its IUPAC name is 2-(chloromethyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(chloromethyl)prop-2-enenitrile
PubChem CID24308
Molecular FormulaC4H4ClN
Molecular Weight101.54 g/mol
Exact Mass101.00
IUPAC Name2-(chloromethyl)prop-2-enenitrile
SMILESC=C(C#N)CCl
InChIInChI=1S/C4H4ClN/c1-4(2-5)3-6/h1-2H2
InChIKeyQIBPJPNDSZRXRO-UHFFFAOYSA-N
XLogP1.30
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500101.54
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)prop-2-enenitrile?
The IUPAC name of 2-(chloromethyl)prop-2-enenitrile (CID 24308) is 2-(chloromethyl)prop-2-enenitrile.
What is the SMILES notation for 2-(chloromethyl)prop-2-enenitrile?
The canonical SMILES for 2-(chloromethyl)prop-2-enenitrile is C=C(C#N)CCl.
What is the InChIKey of 2-(chloromethyl)prop-2-enenitrile?
The InChIKey is QIBPJPNDSZRXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4ClN/c1-4(2-5)3-6/h1-2H2.
What are the key properties of 2-(chloromethyl)prop-2-enenitrile?
2-(chloromethyl)prop-2-enenitrile has a molecular weight of 101.54 g/mol, XLogP of 1.30, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)prop-2-enenitrile is sourced from PubChem (CID 24308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).