3-[(4-carboxybenzoyl)carbamoylamino]benzoic acid

C16H12N2O6 — CID 139741227

IUPAC3-[(4-carboxybenzoyl)carbamoylamino]benzoic acid
SMILESO=C(NC(=O)c1ccc(C(=O)O)cc1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C16H12N2O6/c19-13(9-4-6-10(7-5-9)14(20)21)18-16(24)17-12-3-1-2-11(8-12)15(22)23/h1-8H,(H,20,21)(H,22,23)(H2,17,18,19,24)
InChIKeyDSEIAXJBEVBLTM-UHFFFAOYSA-N
MW328.28 g/mol
LogP2.04
Rot. Bonds4

About 3-[(4-carboxybenzoyl)carbamoylamino]benzoic acid

3-[(4-carboxybenzoyl)carbamoylamino]benzoic acid (PubChem CID 139741227) has the molecular formula C16H12N2O6 and a molecular weight of 328.28 g/mol. Its IUPAC name is 3-[(4-carboxybenzoyl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-[(4-carboxybenzoyl)carbamoylamino]benzoic acid
PubChem CID139741227
Molecular FormulaC16H12N2O6
Molecular Weight328.28 g/mol
Exact Mass328.07
IUPAC Name3-[(4-carboxybenzoyl)carbamoylamino]benzoic acid
SMILESO=C(NC(=O)c1ccc(C(=O)O)cc1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C16H12N2O6/c19-13(9-4-6-10(7-5-9)14(20)21)18-16(24)17-12-3-1-2-11(8-12)15(22)23/h1-8H,(H,20,21)(H,22,23)(H2,17,18,19,24)
InChIKeyDSEIAXJBEVBLTM-UHFFFAOYSA-N
XLogP2.04
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoic acid
CID 1327126
3-[(4-carboxyphenyl)sulfonylcarbamoylamino]benzoic acid
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3-[(3-iodophenyl)carbamoylamino]benzoic acid
CID 61193019
3-(trifluoromethylcarbamoylamino)benzoic acid
CID 108865792
3-[[4-(2,2-dimethylpropanoyl)benzoyl]amino]benzoic acid
CID 18949195
3-[(4-methoxycarbonylbenzoyl)amino]benzoic acid
CID 45425987
3-[(4-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 802596
3-[(4-methylsulfanylbenzoyl)amino]benzoic acid
CID 43238382
3-[(4-cyanophenyl)carbamoylamino]benzoic acid
CID 16786471
N-[(3-acetamidophenyl)carbamoyl]-4-aminobenzamide
CID 108884186
N-[(3-benzoylphenyl)carbamoyl]quinoxaline-6-carboxamide
CID 10272063
4-tert-butyl-N-[[3-(2-methylpropanoylamino)phenyl]carbamoyl]benzamide
CID 163839417

Frequently Asked Questions

What is the IUPAC name of 3-[(4-carboxybenzoyl)carbamoylamino]benzoic acid?
The IUPAC name of 3-[(4-carboxybenzoyl)carbamoylamino]benzoic acid (CID 139741227) is 3-[(4-carboxybenzoyl)carbamoylamino]benzoic acid.
What is the SMILES notation for 3-[(4-carboxybenzoyl)carbamoylamino]benzoic acid?
The canonical SMILES for 3-[(4-carboxybenzoyl)carbamoylamino]benzoic acid is O=C(NC(=O)c1ccc(C(=O)O)cc1)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(4-carboxybenzoyl)carbamoylamino]benzoic acid?
The InChIKey is DSEIAXJBEVBLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O6/c19-13(9-4-6-10(7-5-9)14(20)21)18-16(24)17-12-3-1-2-11(8-12)15(22)23/h1-8H,(H,20,21)(H,22,23)(H2,17,18,19,24).
What are the key properties of 3-[(4-carboxybenzoyl)carbamoylamino]benzoic acid?
3-[(4-carboxybenzoyl)carbamoylamino]benzoic acid has a molecular weight of 328.28 g/mol, XLogP of 2.04, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-carboxybenzoyl)carbamoylamino]benzoic acid is sourced from PubChem (CID 139741227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).