(Z)-2-(chloromethyl)-3-phenylprop-2-enenitrile

C10H8ClN — CID 22068484

IUPAC(Z)-2-(chloromethyl)-3-phenylprop-2-enenitrile
SMILESN#C/C(=C/c1ccccc1)CCl
InChIInChI=1S/C10H8ClN/c11-7-10(8-12)6-9-4-2-1-3-5-9/h1-6H,7H2/b10-6+
InChIKeyXPAWKWRTMGBUAY-UXBLZVDNSA-N
MW177.63 g/mol
LogP2.83
Rot. Bonds2

About (Z)-2-(chloromethyl)-3-phenylprop-2-enenitrile

(Z)-2-(chloromethyl)-3-phenylprop-2-enenitrile (PubChem CID 22068484) has the molecular formula C10H8ClN and a molecular weight of 177.63 g/mol. Its IUPAC name is (Z)-2-(chloromethyl)-3-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(chloromethyl)-3-phenylprop-2-enenitrile
PubChem CID22068484
Molecular FormulaC10H8ClN
Molecular Weight177.63 g/mol
Exact Mass177.03
IUPAC Name(Z)-2-(chloromethyl)-3-phenylprop-2-enenitrile
SMILESN#C/C(=C/c1ccccc1)CCl
InChIInChI=1S/C10H8ClN/c11-7-10(8-12)6-9-4-2-1-3-5-9/h1-6H,7H2/b10-6+
InChIKeyXPAWKWRTMGBUAY-UXBLZVDNSA-N
XLogP2.83
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.63
LogP ≤ 52.83
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'}

Analyze (Z)-2-(chloromethyl)-3-phenylprop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-(azidomethyl)-3-phenylprop-2-enenitrile
CID 134995996
2-benzylidenepropanedinitrile;1-chloropentane
CID 175325139
(Z)-2-cyano-3-phenylprop-2-enethioamide
CID 1487476
(Z)-2-[(benzylamino)methyl]-3-(4-chlorophenyl)prop-2-enenitrile
CID 132557430
2-(chloromethyl)but-1-enylbenzene
CID 54330617
(2Z)-2-benzylidene-3-methylidenebutanedinitrile
CID 88843366
(2Z,4E)-2,3-dimethyl-4,5-diphenylpenta-2,4-dienenitrile
CID 135010938
2-benzylidene-4-methylpent-3-enenitrile
CID 71357949
(Z)-3-(chloromethyl)-4-phenylbut-3-en-2-one
CID 10878046
(2Z)-2-benzylidene-5-(3-methoxyphenyl)pentanenitrile
CID 56925835
2-[(E)-2-cyano-3-phenylprop-2-enoyl]oxyethyl (E)-2-cyano-3-phenylprop-2-enoate
CID 2426764
(Z)-2-cyano-3-phenyl-N-propylprop-2-enamide
CID 177400804

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(chloromethyl)-3-phenylprop-2-enenitrile?
The IUPAC name of (Z)-2-(chloromethyl)-3-phenylprop-2-enenitrile (CID 22068484) is (Z)-2-(chloromethyl)-3-phenylprop-2-enenitrile.
What is the SMILES notation for (Z)-2-(chloromethyl)-3-phenylprop-2-enenitrile?
The canonical SMILES for (Z)-2-(chloromethyl)-3-phenylprop-2-enenitrile is N#C/C(=C/c1ccccc1)CCl.
What is the InChIKey of (Z)-2-(chloromethyl)-3-phenylprop-2-enenitrile?
The InChIKey is XPAWKWRTMGBUAY-UXBLZVDNSA-N. The full InChI is InChI=1S/C10H8ClN/c11-7-10(8-12)6-9-4-2-1-3-5-9/h1-6H,7H2/b10-6+.
What are the key properties of (Z)-2-(chloromethyl)-3-phenylprop-2-enenitrile?
(Z)-2-(chloromethyl)-3-phenylprop-2-enenitrile has a molecular weight of 177.63 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(chloromethyl)-3-phenylprop-2-enenitrile is sourced from PubChem (CID 22068484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).