5-chlorobenzene-1,3-dicarbonitrile

C8H3ClN2 — CID 22015754

IUPAC5-chlorobenzene-1,3-dicarbonitrile
SMILESN#Cc1cc(Cl)cc(C#N)c1
InChIInChI=1S/C8H3ClN2/c9-8-2-6(4-10)1-7(3-8)5-11/h1-3H
InChIKeyZHOVALSFPCDZLE-UHFFFAOYSA-N
MW162.58 g/mol
LogP2.08
Rot. Bonds

About 5-chlorobenzene-1,3-dicarbonitrile

5-chlorobenzene-1,3-dicarbonitrile (PubChem CID 22015754) has the molecular formula C8H3ClN2 and a molecular weight of 162.58 g/mol. Its IUPAC name is 5-chlorobenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-chlorobenzene-1,3-dicarbonitrile
PubChem CID22015754
Molecular FormulaC8H3ClN2
Molecular Weight162.58 g/mol
Exact Mass162.00
IUPAC Name5-chlorobenzene-1,3-dicarbonitrile
SMILESN#Cc1cc(Cl)cc(C#N)c1
InChIInChI=1S/C8H3ClN2/c9-8-2-6(4-10)1-7(3-8)5-11/h1-3H
InChIKeyZHOVALSFPCDZLE-UHFFFAOYSA-N
XLogP2.08
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.58
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Chlorobenzylidenemalononitrile
CID 17604
2-Chlorobenzonitrile
CID 13391
4-Chlorobenzalmalononitrile
CID 15847
4-Chlorobenzonitrile
CID 12163
2,4,6-Trichloroisophthalonitrile
CID 167848
1,3-Benzenedicarbonitrile, 2-chloro-
CID 206674
Benzonitrile, m-chloro-
CID 13015
1,3-Benzenedicarbonitrile, 2,4-dichloro-
CID 167847
1,4-Benzenedicarbonitrile, 2,5-dichloro-
CID 121191
2-Chloro-5-(trifluoromethyl)benzonitrile
CID 67604
2,5-Dichloroisophthalonitrile
CID 22222968
m-Chlorophenylacetonitrile
CID 73722

Frequently Asked Questions

What is the IUPAC name of 5-chlorobenzene-1,3-dicarbonitrile?
The IUPAC name of 5-chlorobenzene-1,3-dicarbonitrile (CID 22015754) is 5-chlorobenzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-chlorobenzene-1,3-dicarbonitrile?
The canonical SMILES for 5-chlorobenzene-1,3-dicarbonitrile is N#Cc1cc(Cl)cc(C#N)c1.
What is the InChIKey of 5-chlorobenzene-1,3-dicarbonitrile?
The InChIKey is ZHOVALSFPCDZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClN2/c9-8-2-6(4-10)1-7(3-8)5-11/h1-3H.
What are the key properties of 5-chlorobenzene-1,3-dicarbonitrile?
5-chlorobenzene-1,3-dicarbonitrile has a molecular weight of 162.58 g/mol, XLogP of 2.08, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chlorobenzene-1,3-dicarbonitrile is sourced from PubChem (CID 22015754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).