5-[(3-cyanobenzoyl)amino]benzene-1,3-dicarboxylic acid

C16H10N2O5 — CID 10448085

IUPAC5-[(3-cyanobenzoyl)amino]benzene-1,3-dicarboxylic acid
SMILESN#Cc1cccc(C(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)c1
InChIInChI=1S/C16H10N2O5/c17-8-9-2-1-3-10(4-9)14(19)18-13-6-11(15(20)21)5-12(7-13)16(22)23/h1-7H,(H,18,19)(H,20,21)(H,22,23)
InChIKeyXKEHABAJCDTKHG-UHFFFAOYSA-N
MW310.27 g/mol
LogP2.21
Rot. Bonds4

About 5-[(3-cyanobenzoyl)amino]benzene-1,3-dicarboxylic acid

5-[(3-cyanobenzoyl)amino]benzene-1,3-dicarboxylic acid (PubChem CID 10448085) has the molecular formula C16H10N2O5 and a molecular weight of 310.27 g/mol. Its IUPAC name is 5-[(3-cyanobenzoyl)amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[(3-cyanobenzoyl)amino]benzene-1,3-dicarboxylic acid
PubChem CID10448085
Molecular FormulaC16H10N2O5
Molecular Weight310.27 g/mol
Exact Mass310.06
IUPAC Name5-[(3-cyanobenzoyl)amino]benzene-1,3-dicarboxylic acid
SMILESN#Cc1cccc(C(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)c1
InChIInChI=1S/C16H10N2O5/c17-8-9-2-1-3-10(4-9)14(19)18-13-6-11(15(20)21)5-12(7-13)16(22)23/h1-7H,(H,18,19)(H,20,21)(H,22,23)
InChIKeyXKEHABAJCDTKHG-UHFFFAOYSA-N
XLogP2.21
TPSA127.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042
N-(4-chlorophenyl)-3-cyanobenzamide
CID 1475891
3-cyanobenzoic acid;silver
CID 88821173
3-cyano-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 2649522
6-[(3-cyanobenzoyl)amino]pyridine-3-carboxylic acid
CID 61319190
3-cyano-N-(3-methoxyphenyl)benzamide
CID 2709744
3-cyano-N-(5-phenyl-3-pyridinyl)benzamide
CID 110713713
3-cyano-N-(2,6-dichlorophenyl)benzamide
CID 43386585
3-cyano-N-(5-methyl-3-pyridinyl)benzamide
CID 110727253
3-cyano-N-(2,3-dihydro-1H-inden-5-yl)benzamide
CID 2635737
3-[(3-cyanobenzoyl)amino]-2-methylbenzoic acid
CID 60748959
N-(3-amino-4-methylphenyl)-3-cyanobenzamide
CID 24707349

Frequently Asked Questions

What is the IUPAC name of 5-[(3-cyanobenzoyl)amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[(3-cyanobenzoyl)amino]benzene-1,3-dicarboxylic acid (CID 10448085) is 5-[(3-cyanobenzoyl)amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[(3-cyanobenzoyl)amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[(3-cyanobenzoyl)amino]benzene-1,3-dicarboxylic acid is N#Cc1cccc(C(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)c1.
What is the InChIKey of 5-[(3-cyanobenzoyl)amino]benzene-1,3-dicarboxylic acid?
The InChIKey is XKEHABAJCDTKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O5/c17-8-9-2-1-3-10(4-9)14(19)18-13-6-11(15(20)21)5-12(7-13)16(22)23/h1-7H,(H,18,19)(H,20,21)(H,22,23).
What are the key properties of 5-[(3-cyanobenzoyl)amino]benzene-1,3-dicarboxylic acid?
5-[(3-cyanobenzoyl)amino]benzene-1,3-dicarboxylic acid has a molecular weight of 310.27 g/mol, XLogP of 2.21, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-cyanobenzoyl)amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 10448085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).