2-(4-chloro-3-ethenylphenyl)acetonitrile

C10H8ClN — CID 164915260

IUPAC2-(4-chloro-3-ethenylphenyl)acetonitrile
SMILESC=Cc1cc(CC#N)ccc1Cl
InChIInChI=1S/C10H8ClN/c1-2-9-7-8(5-6-12)3-4-10(9)11/h2-4,7H,1,5H2
InChIKeyAEHZZQIROYOKCE-UHFFFAOYSA-N
MW177.63 g/mol
LogP3.05
Rot. Bonds2

About 2-(4-chloro-3-ethenylphenyl)acetonitrile

2-(4-chloro-3-ethenylphenyl)acetonitrile (PubChem CID 164915260) has the molecular formula C10H8ClN and a molecular weight of 177.63 g/mol. Its IUPAC name is 2-(4-chloro-3-ethenylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(4-chloro-3-ethenylphenyl)acetonitrile
PubChem CID164915260
Molecular FormulaC10H8ClN
Molecular Weight177.63 g/mol
Exact Mass177.03
IUPAC Name2-(4-chloro-3-ethenylphenyl)acetonitrile
SMILESC=Cc1cc(CC#N)ccc1Cl
InChIInChI=1S/C10H8ClN/c1-2-9-7-8(5-6-12)3-4-10(9)11/h2-4,7H,1,5H2
InChIKeyAEHZZQIROYOKCE-UHFFFAOYSA-N
XLogP3.05
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 ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-(4-chloro-3-ethenylphenyl)acetonitrile 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

2-(4-amino-3-chlorophenyl)acetonitrile
CID 18621878
2-[4-chloro-3-(trifluoromethyl)phenyl]acetonitrile
CID 5004685
2-(3-acetyl-4-chlorophenyl)acetonitrile
CID 155264385
1-chloro-2-ethenyl-4-methylbenzene
CID 19377357
[2-chloro-4-(cyanomethyl)phenyl]boronic acid
CID 75485751
2-[4-fluoro-3-(2,3,4,5,6-pentachlorophenyl)phenyl]acetonitrile
CID 134631147
2-chloro-4-(cyanomethyl)benzenesulfonamide
CID 83271769
2-(3,5-dichloro-4-iodophenyl)acetonitrile
CID 134125339
2-(3-chloro-4-ethenylphenyl)ethanamine
CID 130050942
2-[2-(2,4,6-trichlorophenyl)-4-pyridinyl]acetonitrile
CID 118847553
1-chloro-2-ethenyl-4,5-difluorobenzene
CID 175575459
2-(3-chloro-4-cyclopropylsulfanylphenyl)acetonitrile
CID 84789491

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-ethenylphenyl)acetonitrile?
The IUPAC name of 2-(4-chloro-3-ethenylphenyl)acetonitrile (CID 164915260) is 2-(4-chloro-3-ethenylphenyl)acetonitrile.
What is the SMILES notation for 2-(4-chloro-3-ethenylphenyl)acetonitrile?
The canonical SMILES for 2-(4-chloro-3-ethenylphenyl)acetonitrile is C=Cc1cc(CC#N)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-ethenylphenyl)acetonitrile?
The InChIKey is AEHZZQIROYOKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN/c1-2-9-7-8(5-6-12)3-4-10(9)11/h2-4,7H,1,5H2.
What are the key properties of 2-(4-chloro-3-ethenylphenyl)acetonitrile?
2-(4-chloro-3-ethenylphenyl)acetonitrile has a molecular weight of 177.63 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-ethenylphenyl)acetonitrile is sourced from PubChem (CID 164915260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).