4-amino-2-[(3,4-dihydroxybenzoyl)amino]benzoic acid

C14H12N2O5 — CID 107727925

IUPAC4-amino-2-[(3,4-dihydroxybenzoyl)amino]benzoic acid
SMILESNc1ccc(C(=O)O)c(NC(=O)c2ccc(O)c(O)c2)c1
InChIInChI=1S/C14H12N2O5/c15-8-2-3-9(14(20)21)10(6-8)16-13(19)7-1-4-11(17)12(18)5-7/h1-6,17-18H,15H2,(H,16,19)(H,20,21)
InChIKeyPJIVNTFSKSJULA-UHFFFAOYSA-N
MW288.26 g/mol
LogP1.63
Rot. Bonds3

About 4-amino-2-[(3,4-dihydroxybenzoyl)amino]benzoic acid

4-amino-2-[(3,4-dihydroxybenzoyl)amino]benzoic acid (PubChem CID 107727925) has the molecular formula C14H12N2O5 and a molecular weight of 288.26 g/mol. Its IUPAC name is 4-amino-2-[(3,4-dihydroxybenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name4-amino-2-[(3,4-dihydroxybenzoyl)amino]benzoic acid
PubChem CID107727925
Molecular FormulaC14H12N2O5
Molecular Weight288.26 g/mol
Exact Mass288.07
IUPAC Name4-amino-2-[(3,4-dihydroxybenzoyl)amino]benzoic acid
SMILESNc1ccc(C(=O)O)c(NC(=O)c2ccc(O)c(O)c2)c1
InChIInChI=1S/C14H12N2O5/c15-8-2-3-9(14(20)21)10(6-8)16-13(19)7-1-4-11(17)12(18)5-7/h1-6,17-18H,15H2,(H,16,19)(H,20,21)
InChIKeyPJIVNTFSKSJULA-UHFFFAOYSA-N
XLogP1.63
TPSA132.88 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 51.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-[(3,4-dihydroxybenzoyl)amino]benzoic acid
CID 107727969
4-amino-2-[(4-fluorobenzoyl)amino]benzoic acid
CID 63116302
4-amino-2-[(2-hydroxy-4-methylbenzoyl)amino]benzoic acid
CID 63116147
4-amino-2-[(5-bromothiophene-3-carbonyl)amino]benzoic acid
CID 107959455
4-amino-2-[(2-fluoro-4-hydroxybenzoyl)amino]benzoic acid
CID 107674554
4-[(3,4-dihydroxybenzoyl)amino]-3-fluorobenzoic acid
CID 107728087
5-amino-2-[(4-chlorobenzoyl)amino]benzoic acid
CID 63115662
4-amino-2-[(2-chloro-4-fluorobenzoyl)amino]benzoic acid
CID 63116238
4-amino-2-(1H-pyrazole-5-carbonylamino)benzoic acid
CID 63116138
4-amino-2-[(5-methylthiophene-2-carbonyl)amino]benzoic acid
CID 55178097
4-bromo-2-[(5-bromo-2-hydroxybenzoyl)amino]benzoic acid
CID 107729310
3-[(3,4-dihydroxybenzoyl)amino]-5-methyl-1H-pyrrole-2-carboxylic acid
CID 107728213

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(3,4-dihydroxybenzoyl)amino]benzoic acid?
The IUPAC name of 4-amino-2-[(3,4-dihydroxybenzoyl)amino]benzoic acid (CID 107727925) is 4-amino-2-[(3,4-dihydroxybenzoyl)amino]benzoic acid.
What is the SMILES notation for 4-amino-2-[(3,4-dihydroxybenzoyl)amino]benzoic acid?
The canonical SMILES for 4-amino-2-[(3,4-dihydroxybenzoyl)amino]benzoic acid is Nc1ccc(C(=O)O)c(NC(=O)c2ccc(O)c(O)c2)c1.
What is the InChIKey of 4-amino-2-[(3,4-dihydroxybenzoyl)amino]benzoic acid?
The InChIKey is PJIVNTFSKSJULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5/c15-8-2-3-9(14(20)21)10(6-8)16-13(19)7-1-4-11(17)12(18)5-7/h1-6,17-18H,15H2,(H,16,19)(H,20,21).
What are the key properties of 4-amino-2-[(3,4-dihydroxybenzoyl)amino]benzoic acid?
4-amino-2-[(3,4-dihydroxybenzoyl)amino]benzoic acid has a molecular weight of 288.26 g/mol, XLogP of 1.63, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(3,4-dihydroxybenzoyl)amino]benzoic acid is sourced from PubChem (CID 107727925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).