5-(4-chlorophenyl)benzene-1,3-dicarbonitrile

C14H7ClN2 — CID 142726083

IUPAC5-(4-chlorophenyl)benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(C#N)cc(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C14H7ClN2/c15-14-3-1-12(2-4-14)13-6-10(8-16)5-11(7-13)9-17/h1-7H
InChIKeyGDQXVMKZJFCHGC-UHFFFAOYSA-N
MW238.68 g/mol
LogP3.75
Rot. Bonds1

About 5-(4-chlorophenyl)benzene-1,3-dicarbonitrile

5-(4-chlorophenyl)benzene-1,3-dicarbonitrile (PubChem CID 142726083) has the molecular formula C14H7ClN2 and a molecular weight of 238.68 g/mol. Its IUPAC name is 5-(4-chlorophenyl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-(4-chlorophenyl)benzene-1,3-dicarbonitrile
PubChem CID142726083
Molecular FormulaC14H7ClN2
Molecular Weight238.68 g/mol
Exact Mass238.03
IUPAC Name5-(4-chlorophenyl)benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(C#N)cc(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C14H7ClN2/c15-14-3-1-12(2-4-14)13-6-10(8-16)5-11(7-13)9-17/h1-7H
InChIKeyGDQXVMKZJFCHGC-UHFFFAOYSA-N
XLogP3.75
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.68
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-chlorophenyl)-5-(trifluoromethyl)benzonitrile
CID 122475491
3-chloro-5-(4-propan-2-ylphenyl)benzonitrile
CID 172993830
3-chloro-5-(3-chloro-4-fluorophenyl)benzonitrile
CID 172993860
3-chloro-5-(4-methoxyphenyl)benzonitrile
CID 172993824
3-(4-chlorophenyl)-4-fluorobenzonitrile
CID 82115906
4-[4-[10-(4-chlorophenyl)anthracen-9-yl]phenyl]benzonitrile
CID 169275226
5-(4-chlorophenyl)-2-fluorobenzonitrile
CID 164513732
3-chloro-5-(3,4-dimethoxyphenyl)benzonitrile
CID 172993862
1-chloro-4-(4-chlorophenyl)benzene;ruthenium
CID 159976594
[3-(4-chlorophenyl)-5-cyanophenyl] pyrimidine-4-carboxylate
CID 175457737
3-(3,4-dichlorophenyl)-5-fluorobenzonitrile
CID 134623269
5-(2-phenylphenyl)benzene-1,3-dicarbonitrile
CID 126496791

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)benzene-1,3-dicarbonitrile?
The IUPAC name of 5-(4-chlorophenyl)benzene-1,3-dicarbonitrile (CID 142726083) is 5-(4-chlorophenyl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-(4-chlorophenyl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-(4-chlorophenyl)benzene-1,3-dicarbonitrile is N#Cc1cc(C#N)cc(-c2ccc(Cl)cc2)c1.
What is the InChIKey of 5-(4-chlorophenyl)benzene-1,3-dicarbonitrile?
The InChIKey is GDQXVMKZJFCHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClN2/c15-14-3-1-12(2-4-14)13-6-10(8-16)5-11(7-13)9-17/h1-7H.
What are the key properties of 5-(4-chlorophenyl)benzene-1,3-dicarbonitrile?
5-(4-chlorophenyl)benzene-1,3-dicarbonitrile has a molecular weight of 238.68 g/mol, XLogP of 3.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 142726083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).