3-amino-4-[(2,6-dihydroxybenzoyl)amino]benzoic acid

C14H12N2O5 — CID 107687661

IUPAC3-amino-4-[(2,6-dihydroxybenzoyl)amino]benzoic acid
SMILESNc1cc(C(=O)O)ccc1NC(=O)c1c(O)cccc1O
InChIInChI=1S/C14H12N2O5/c15-8-6-7(14(20)21)4-5-9(8)16-13(19)12-10(17)2-1-3-11(12)18/h1-6,17-18H,15H2,(H,16,19)(H,20,21)
InChIKeyYTLVPERTRZDCAK-UHFFFAOYSA-N
MW288.26 g/mol
LogP1.63
Rot. Bonds3

About 3-amino-4-[(2,6-dihydroxybenzoyl)amino]benzoic acid

3-amino-4-[(2,6-dihydroxybenzoyl)amino]benzoic acid (PubChem CID 107687661) has the molecular formula C14H12N2O5 and a molecular weight of 288.26 g/mol. Its IUPAC name is 3-amino-4-[(2,6-dihydroxybenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[(2,6-dihydroxybenzoyl)amino]benzoic acid
PubChem CID107687661
Molecular FormulaC14H12N2O5
Molecular Weight288.26 g/mol
Exact Mass288.07
IUPAC Name3-amino-4-[(2,6-dihydroxybenzoyl)amino]benzoic acid
SMILESNc1cc(C(=O)O)ccc1NC(=O)c1c(O)cccc1O
InChIInChI=1S/C14H12N2O5/c15-8-6-7(14(20)21)4-5-9(8)16-13(19)12-10(17)2-1-3-11(12)18/h1-6,17-18H,15H2,(H,16,19)(H,20,21)
InChIKeyYTLVPERTRZDCAK-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': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-[(2-hydroxybenzoyl)amino]benzoic acid
CID 63117270
4-[(2,6-dihydroxybenzoyl)amino]-3-methylbenzoic acid
CID 107687790
4-[(2,6-dichlorobenzoyl)amino]-3-hydroxybenzoic acid
CID 60825182
3-amino-4-(furan-2-carbonylamino)benzoic acid
CID 63117282
3-amino-4-[[2-(2-hydroxyphenyl)acetyl]amino]benzoic acid
CID 80744121
3-amino-4-[(3-hydroxypyridine-4-carbonyl)amino]benzoic acid
CID 81445608
N-(2-amino-4,5-dimethylphenyl)-2,6-dihydroxybenzamide
CID 107687648
3-amino-4-[(3,4-dimethylbenzoyl)amino]benzoic acid
CID 63117351
3-amino-4-[(3-bromo-2-fluorobenzoyl)amino]benzoic acid
CID 107948835
3-amino-4-[(4-methoxybenzoyl)amino]benzoic acid
CID 63117294
3-amino-4-(1,2-oxazole-3-carbonylamino)benzoic acid
CID 63117144
N-(3-amino-4-pyridinyl)-2,6-dihydroxybenzamide
CID 107687654

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(2,6-dihydroxybenzoyl)amino]benzoic acid?
The IUPAC name of 3-amino-4-[(2,6-dihydroxybenzoyl)amino]benzoic acid (CID 107687661) is 3-amino-4-[(2,6-dihydroxybenzoyl)amino]benzoic acid.
What is the SMILES notation for 3-amino-4-[(2,6-dihydroxybenzoyl)amino]benzoic acid?
The canonical SMILES for 3-amino-4-[(2,6-dihydroxybenzoyl)amino]benzoic acid is Nc1cc(C(=O)O)ccc1NC(=O)c1c(O)cccc1O.
What is the InChIKey of 3-amino-4-[(2,6-dihydroxybenzoyl)amino]benzoic acid?
The InChIKey is YTLVPERTRZDCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5/c15-8-6-7(14(20)21)4-5-9(8)16-13(19)12-10(17)2-1-3-11(12)18/h1-6,17-18H,15H2,(H,16,19)(H,20,21).
What are the key properties of 3-amino-4-[(2,6-dihydroxybenzoyl)amino]benzoic acid?
3-amino-4-[(2,6-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 3-amino-4-[(2,6-dihydroxybenzoyl)amino]benzoic acid is sourced from PubChem (CID 107687661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).