2-(chloromethyl)prop-2-enenitrile;2-chloroprop-2-enenitrile

C7H6Cl2N2 — CID 87519444

IUPAC2-(chloromethyl)prop-2-enenitrile;2-chloroprop-2-enenitrile
SMILESC=C(C#N)CCl.C=C(Cl)C#N
InChIInChI=1S/C4H4ClN.C3H2ClN/c1-4(2-5)3-6;1-3(4)2-5/h1-2H2;1H2
InChIKeyRBMJQTUECLGHBM-UHFFFAOYSA-N
MW189.04 g/mol
LogP2.57
Rot. Bonds1

About 2-(chloromethyl)prop-2-enenitrile;2-chloroprop-2-enenitrile

2-(chloromethyl)prop-2-enenitrile;2-chloroprop-2-enenitrile (PubChem CID 87519444) has the molecular formula C7H6Cl2N2 and a molecular weight of 189.04 g/mol. Its IUPAC name is 2-(chloromethyl)prop-2-enenitrile;2-chloroprop-2-enenitrile.

Molecular Properties

Compound Name2-(chloromethyl)prop-2-enenitrile;2-chloroprop-2-enenitrile
PubChem CID87519444
Molecular FormulaC7H6Cl2N2
Molecular Weight189.04 g/mol
Exact Mass187.99
IUPAC Name2-(chloromethyl)prop-2-enenitrile;2-chloroprop-2-enenitrile
SMILESC=C(C#N)CCl.C=C(Cl)C#N
InChIInChI=1S/C4H4ClN.C3H2ClN/c1-4(2-5)3-6;1-3(4)2-5/h1-2H2;1H2
InChIKeyRBMJQTUECLGHBM-UHFFFAOYSA-N
XLogP2.57
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.04
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)prop-2-enenitrile
CID 24308
sodium;2,3-dichloroprop-1-ene;thiocyanate
CID 174736995
ethene;2-methylidenebutanenitrile
CID 139503600
2-(methoxymethyl)prop-2-enenitrile
CID 13279677
[(E)-2,3,4-trichlorobut-2-enyl] thiocyanate
CID 22163000
2-cyanoprop-2-ene-1-sulfinate
CID 175012017
2-methylidenehexadecanenitrile
CID 15496090
tetrachloromethane;1,1,2,3-tetrachloroprop-1-ene
CID 174914861
4-acetyl-2,6-dimethylideneheptanedinitrile
CID 54762673
3-cyanobut-3-enimidamide
CID 169435888
1-chloroethenyl 2-chloroacetate
CID 174342485
1,1,2,3-tetrachloroprop-1-ene
CID 25281

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)prop-2-enenitrile;2-chloroprop-2-enenitrile?
The IUPAC name of 2-(chloromethyl)prop-2-enenitrile;2-chloroprop-2-enenitrile (CID 87519444) is 2-(chloromethyl)prop-2-enenitrile;2-chloroprop-2-enenitrile.
What is the SMILES notation for 2-(chloromethyl)prop-2-enenitrile;2-chloroprop-2-enenitrile?
The canonical SMILES for 2-(chloromethyl)prop-2-enenitrile;2-chloroprop-2-enenitrile is C=C(C#N)CCl.C=C(Cl)C#N.
What is the InChIKey of 2-(chloromethyl)prop-2-enenitrile;2-chloroprop-2-enenitrile?
The InChIKey is RBMJQTUECLGHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4ClN.C3H2ClN/c1-4(2-5)3-6;1-3(4)2-5/h1-2H2;1H2.
What are the key properties of 2-(chloromethyl)prop-2-enenitrile;2-chloroprop-2-enenitrile?
2-(chloromethyl)prop-2-enenitrile;2-chloroprop-2-enenitrile has a molecular weight of 189.04 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)prop-2-enenitrile;2-chloroprop-2-enenitrile is sourced from PubChem (CID 87519444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).