4-(4-chloro-3-cyanophenyl)benzoic acid

C14H8ClNO2 — CID 53218381

IUPAC4-(4-chloro-3-cyanophenyl)benzoic acid
SMILESN#Cc1cc(-c2ccc(C(=O)O)cc2)ccc1Cl
InChIInChI=1S/C14H8ClNO2/c15-13-6-5-11(7-12(13)8-16)9-1-3-10(4-2-9)14(17)18/h1-7H,(H,17,18)
InChIKeyKBJKTOIQGRIJSS-UHFFFAOYSA-N
MW257.68 g/mol
LogP3.58
Rot. Bonds2

About 4-(4-chloro-3-cyanophenyl)benzoic acid

4-(4-chloro-3-cyanophenyl)benzoic acid (PubChem CID 53218381) has the molecular formula C14H8ClNO2 and a molecular weight of 257.68 g/mol. Its IUPAC name is 4-(4-chloro-3-cyanophenyl)benzoic acid.

Molecular Properties

Compound Name4-(4-chloro-3-cyanophenyl)benzoic acid
PubChem CID53218381
Molecular FormulaC14H8ClNO2
Molecular Weight257.68 g/mol
Exact Mass257.02
IUPAC Name4-(4-chloro-3-cyanophenyl)benzoic acid
SMILESN#Cc1cc(-c2ccc(C(=O)O)cc2)ccc1Cl
InChIInChI=1S/C14H8ClNO2/c15-13-6-5-11(7-12(13)8-16)9-1-3-10(4-2-9)14(17)18/h1-7H,(H,17,18)
InChIKeyKBJKTOIQGRIJSS-UHFFFAOYSA-N
XLogP3.58
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.68
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-chloro-3-cyanophenyl)benzoic acid
CID 53218380
2-chloro-5-(3-cyano-4-hydroxyphenyl)benzoic acid
CID 53220181
4-[3-cyano-4-(2-methylprop-2-enyl)phenyl]benzoic acid
CID 67896583
2-chloro-6-(4-chloro-3-cyanophenyl)benzoic acid
CID 53227197
4-[4-(4-cyanophenyl)phenyl]benzoic acid
CID 102170624
3-(4-chloro-3-cyanophenyl)-2-methylbenzoic acid
CID 53227174
4-(4-cyanophenyl)benzoic acid;ethane
CID 143220259
2-chloro-5-(2-hydroxyacetyl)benzonitrile
CID 18783104
2-chloro-5-(4-hydroxy-3-nitrophenyl)benzonitrile
CID 53221678
5-(3-bromo-5-hydroxyphenyl)-2-chlorobenzonitrile
CID 53221835
4-(2-chloro-5-fluorophenyl)benzoic acid
CID 53426192
(3S)-3-amino-4-[3-(4-chloro-3-cyanophenyl)phenyl]butanoic acid
CID 175945117

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-cyanophenyl)benzoic acid?
The IUPAC name of 4-(4-chloro-3-cyanophenyl)benzoic acid (CID 53218381) is 4-(4-chloro-3-cyanophenyl)benzoic acid.
What is the SMILES notation for 4-(4-chloro-3-cyanophenyl)benzoic acid?
The canonical SMILES for 4-(4-chloro-3-cyanophenyl)benzoic acid is N#Cc1cc(-c2ccc(C(=O)O)cc2)ccc1Cl.
What is the InChIKey of 4-(4-chloro-3-cyanophenyl)benzoic acid?
The InChIKey is KBJKTOIQGRIJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClNO2/c15-13-6-5-11(7-12(13)8-16)9-1-3-10(4-2-9)14(17)18/h1-7H,(H,17,18).
What are the key properties of 4-(4-chloro-3-cyanophenyl)benzoic acid?
4-(4-chloro-3-cyanophenyl)benzoic acid has a molecular weight of 257.68 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-cyanophenyl)benzoic acid is sourced from PubChem (CID 53218381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).