3-(2,2-dichloroethenyl)benzonitrile

C9H5Cl2N — CID 5324892

IUPAC3-(2,2-dichloroethenyl)benzonitrile
SMILESN#Cc1cccc(C=C(Cl)Cl)c1
InChIInChI=1S/C9H5Cl2N/c10-9(11)5-7-2-1-3-8(4-7)6-12/h1-5H
InChIKeyATNUAOOFMNZYFR-UHFFFAOYSA-N
MW198.05 g/mol
LogP3.33
Rot. Bonds1

About 3-(2,2-dichloroethenyl)benzonitrile

3-(2,2-dichloroethenyl)benzonitrile (PubChem CID 5324892) has the molecular formula C9H5Cl2N and a molecular weight of 198.05 g/mol. Its IUPAC name is 3-(2,2-dichloroethenyl)benzonitrile.

Molecular Properties

Compound Name3-(2,2-dichloroethenyl)benzonitrile
PubChem CID5324892
Molecular FormulaC9H5Cl2N
Molecular Weight198.05 g/mol
Exact Mass196.98
IUPAC Name3-(2,2-dichloroethenyl)benzonitrile
SMILESN#Cc1cccc(C=C(Cl)Cl)c1
InChIInChI=1S/C9H5Cl2N/c10-9(11)5-7-2-1-3-8(4-7)6-12/h1-5H
InChIKeyATNUAOOFMNZYFR-UHFFFAOYSA-N
XLogP3.33
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.05
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-(2,2-dichloroethenyl)benzonitrile 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

3-[(Z)-2-fluoro-3-hydroxyprop-1-enyl]benzonitrile
CID 20581779
2-[(3-cyanophenyl)methylidene]-3-oxobutanoic acid
CID 54182658
3-deuteriocarbonylbenzonitrile
CID 11062427
3-(3-oxobut-1-enyl)benzonitrile
CID 54320698
(Z)-3-(3-cyanophenyl)prop-2-enoate
CID 86306265
[(E)-(3-cyanophenyl)methylideneamino]thiourea
CID 57461900
3-(fluoren-9-ylidenemethyl)benzonitrile
CID 86158959
3-[(Z)-3-methylbut-1-enyl]benzonitrile
CID 13297012
3-but-1-enylbenzonitrile
CID 66844628
5-[(Z)-1-chloro-2-(3-cyanophenyl)ethenyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 33479127
3-formylbenzonitrile;propanal
CID 174810300
3-[(E)-3-oxo-2-pyridin-2-ylbut-1-enyl]benzonitrile
CID 67851267

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dichloroethenyl)benzonitrile?
The IUPAC name of 3-(2,2-dichloroethenyl)benzonitrile (CID 5324892) is 3-(2,2-dichloroethenyl)benzonitrile.
What is the SMILES notation for 3-(2,2-dichloroethenyl)benzonitrile?
The canonical SMILES for 3-(2,2-dichloroethenyl)benzonitrile is N#Cc1cccc(C=C(Cl)Cl)c1.
What is the InChIKey of 3-(2,2-dichloroethenyl)benzonitrile?
The InChIKey is ATNUAOOFMNZYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2N/c10-9(11)5-7-2-1-3-8(4-7)6-12/h1-5H.
What are the key properties of 3-(2,2-dichloroethenyl)benzonitrile?
3-(2,2-dichloroethenyl)benzonitrile has a molecular weight of 198.05 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dichloroethenyl)benzonitrile is sourced from PubChem (CID 5324892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).