2-chlorobenzonitrile

C28H16Cl4N4 — CID 139060041

IUPAC2-chlorobenzonitrile
SMILESN#Cc1ccccc1Cl.N#Cc1ccccc1Cl.N#Cc1ccccc1Cl.N#Cc1ccccc1Cl
InChIInChI=1S/4C7H4ClN/c4*8-7-4-2-1-3-6(7)5-9/h4*1-4H
InChIKeyZRQUBEFWDFGBAY-UHFFFAOYSA-N
MW550.28 g/mol
LogP8.85
Rot. Bonds

About 2-chlorobenzonitrile

2-chlorobenzonitrile (PubChem CID 139060041) has the molecular formula C28H16Cl4N4 and a molecular weight of 550.28 g/mol. Its IUPAC name is 2-chlorobenzonitrile.

Molecular Properties

Compound Name2-chlorobenzonitrile
PubChem CID139060041
Molecular FormulaC28H16Cl4N4
Molecular Weight550.28 g/mol
Exact Mass548.01
IUPAC Name2-chlorobenzonitrile
SMILESN#Cc1ccccc1Cl.N#Cc1ccccc1Cl.N#Cc1ccccc1Cl.N#Cc1ccccc1Cl
InChIInChI=1S/4C7H4ClN/c4*8-7-4-2-1-3-6(7)5-9/h4*1-4H
InChIKeyZRQUBEFWDFGBAY-UHFFFAOYSA-N
XLogP8.85
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.28
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chlorobenzonitrile;hydron
CID 131860473
benzonitrile;2-chlorobenzonitrile
CID 158701743
2-chlorobenzonitrile;sulfuryl dichloride
CID 157411242
6-chloro-7-oxocyclohepta-1,3,5-triene-1-carbonitrile
CID 45120034
2-chlorobenzonitrile;1-(2-chlorophenyl)cyclopropan-1-amine
CID 161134756
azane;benzene-1,2-dicarbonitrile
CID 141338892
benzene-1,2-dicarbonitrile;tetrahydrofluoride
CID 174356358
benzene-1,2-dicarbonitrile;dihydrochloride
CID 66675666
2-(2-chlorophenyl)sulfanylbenzonitrile
CID 15643699
benzene-1,2-dicarbonitrile;palladium(2+);dichloride
CID 175388598
2-ethynylbenzonitrile
CID 11116074
bromozinc(1+);3-chloro-2-methanidylbenzonitrile
CID 162742669

Frequently Asked Questions

What is the IUPAC name of 2-chlorobenzonitrile?
The IUPAC name of 2-chlorobenzonitrile (CID 139060041) is 2-chlorobenzonitrile.
What is the SMILES notation for 2-chlorobenzonitrile?
The canonical SMILES for 2-chlorobenzonitrile is N#Cc1ccccc1Cl.N#Cc1ccccc1Cl.N#Cc1ccccc1Cl.N#Cc1ccccc1Cl.
What is the InChIKey of 2-chlorobenzonitrile?
The InChIKey is ZRQUBEFWDFGBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/4C7H4ClN/c4*8-7-4-2-1-3-6(7)5-9/h4*1-4H.
What are the key properties of 2-chlorobenzonitrile?
2-chlorobenzonitrile has a molecular weight of 550.28 g/mol, XLogP of 8.85, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorobenzonitrile is sourced from PubChem (CID 139060041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).