(Z)-3-(2-chlorophenyl)-2-methylprop-2-enenitrile

C10H8ClN — CID 101360500

IUPAC(Z)-3-(2-chlorophenyl)-2-methylprop-2-enenitrile
SMILESC/C(C#N)=C/c1ccccc1Cl
InChIInChI=1S/C10H8ClN/c1-8(7-12)6-9-4-2-3-5-10(9)11/h2-6H,1H3/b8-6-
InChIKeyZTAIVUKDMMWMJT-VURMDHGXSA-N
MW177.63 g/mol
LogP3.27
Rot. Bonds1

About (Z)-3-(2-chlorophenyl)-2-methylprop-2-enenitrile

(Z)-3-(2-chlorophenyl)-2-methylprop-2-enenitrile (PubChem CID 101360500) has the molecular formula C10H8ClN and a molecular weight of 177.63 g/mol. Its IUPAC name is (Z)-3-(2-chlorophenyl)-2-methylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(2-chlorophenyl)-2-methylprop-2-enenitrile
PubChem CID101360500
Molecular FormulaC10H8ClN
Molecular Weight177.63 g/mol
Exact Mass177.03
IUPAC Name(Z)-3-(2-chlorophenyl)-2-methylprop-2-enenitrile
SMILESC/C(C#N)=C/c1ccccc1Cl
InChIInChI=1S/C10H8ClN/c1-8(7-12)6-9-4-2-3-5-10(9)11/h2-6H,1H3/b8-6-
InChIKeyZTAIVUKDMMWMJT-VURMDHGXSA-N
XLogP3.27
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.63
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (Z)-3-(2-chlorophenyl)-2-methylprop-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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-chlorophenyl)-2-methylprop-2-enenitrile?
The IUPAC name of (Z)-3-(2-chlorophenyl)-2-methylprop-2-enenitrile (CID 101360500) is (Z)-3-(2-chlorophenyl)-2-methylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-(2-chlorophenyl)-2-methylprop-2-enenitrile?
The canonical SMILES for (Z)-3-(2-chlorophenyl)-2-methylprop-2-enenitrile is C/C(C#N)=C/c1ccccc1Cl.
What is the InChIKey of (Z)-3-(2-chlorophenyl)-2-methylprop-2-enenitrile?
The InChIKey is ZTAIVUKDMMWMJT-VURMDHGXSA-N. The full InChI is InChI=1S/C10H8ClN/c1-8(7-12)6-9-4-2-3-5-10(9)11/h2-6H,1H3/b8-6-.
What are the key properties of (Z)-3-(2-chlorophenyl)-2-methylprop-2-enenitrile?
(Z)-3-(2-chlorophenyl)-2-methylprop-2-enenitrile has a molecular weight of 177.63 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-chlorophenyl)-2-methylprop-2-enenitrile is sourced from PubChem (CID 101360500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).