5-(2-cyanophenyl)benzene-1,3-dicarboxylic acid

C15H9NO4 — CID 70203209

IUPAC5-(2-cyanophenyl)benzene-1,3-dicarboxylic acid
SMILESN#Cc1ccccc1-c1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C15H9NO4/c16-8-9-3-1-2-4-13(9)10-5-11(14(17)18)7-12(6-10)15(19)20/h1-7H,(H,17,18)(H,19,20)
InChIKeyKTWFTDRUVUVFBM-UHFFFAOYSA-N
MW267.24 g/mol
LogP2.62
Rot. Bonds3

About 5-(2-cyanophenyl)benzene-1,3-dicarboxylic acid

5-(2-cyanophenyl)benzene-1,3-dicarboxylic acid (PubChem CID 70203209) has the molecular formula C15H9NO4 and a molecular weight of 267.24 g/mol. Its IUPAC name is 5-(2-cyanophenyl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(2-cyanophenyl)benzene-1,3-dicarboxylic acid
PubChem CID70203209
Molecular FormulaC15H9NO4
Molecular Weight267.24 g/mol
Exact Mass267.05
IUPAC Name5-(2-cyanophenyl)benzene-1,3-dicarboxylic acid
SMILESN#Cc1ccccc1-c1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C15H9NO4/c16-8-9-3-1-2-4-13(9)10-5-11(14(17)18)7-12(6-10)15(19)20/h1-7H,(H,17,18)(H,19,20)
InChIKeyKTWFTDRUVUVFBM-UHFFFAOYSA-N
XLogP2.62
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Trimellitic acid
CID 10708
2,6-Naphthalenedicarboxylic acid
CID 14357
Homophthalic acid
CID 66643
1,2,3-Benzenetricarboxylic acid
CID 11288
1,4,5,8-Naphthalenetetracarboxylic acid
CID 31422
o-Benzylbenzoic acid
CID 11924
(1,1'-Biphenyl)-3-carboxylic acid
CID 12854
2-Methyl-[1,1'-biphenyl]-3-carboxylic acid
CID 17850713
Diphenic acid
CID 10210
o-Phenylbenzoic acid
CID 70357
2-(Cyanomethyl)benzoic acid
CID 81114
3-(1-Cyanoethyl)benzoic acid
CID 98370

Frequently Asked Questions

What is the IUPAC name of 5-(2-cyanophenyl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(2-cyanophenyl)benzene-1,3-dicarboxylic acid (CID 70203209) is 5-(2-cyanophenyl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(2-cyanophenyl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(2-cyanophenyl)benzene-1,3-dicarboxylic acid is N#Cc1ccccc1-c1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of 5-(2-cyanophenyl)benzene-1,3-dicarboxylic acid?
The InChIKey is KTWFTDRUVUVFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9NO4/c16-8-9-3-1-2-4-13(9)10-5-11(14(17)18)7-12(6-10)15(19)20/h1-7H,(H,17,18)(H,19,20).
What are the key properties of 5-(2-cyanophenyl)benzene-1,3-dicarboxylic acid?
5-(2-cyanophenyl)benzene-1,3-dicarboxylic acid has a molecular weight of 267.24 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyanophenyl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 70203209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).