5-[(3-carboxy-2,5-dihydroxybenzoyl)amino]benzene-1,3-dicarboxylic acid

C16H11NO9 — CID 156760724

IUPAC5-[(3-carboxy-2,5-dihydroxybenzoyl)amino]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(NC(=O)c2cc(O)cc(C(=O)O)c2O)cc(C(=O)O)c1
InChIInChI=1S/C16H11NO9/c18-9-4-10(12(19)11(5-9)16(25)26)13(20)17-8-2-6(14(21)22)1-7(3-8)15(23)24/h1-5,18-19H,(H,17,20)(H,21,22)(H,23,24)(H,25,26)
InChIKeyXPDQGGANRXXTST-UHFFFAOYSA-N
MW361.26 g/mol
LogP1.44
Rot. Bonds5

About 5-[(3-carboxy-2,5-dihydroxybenzoyl)amino]benzene-1,3-dicarboxylic acid

5-[(3-carboxy-2,5-dihydroxybenzoyl)amino]benzene-1,3-dicarboxylic acid (PubChem CID 156760724) has the molecular formula C16H11NO9 and a molecular weight of 361.26 g/mol. Its IUPAC name is 5-[(3-carboxy-2,5-dihydroxybenzoyl)amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[(3-carboxy-2,5-dihydroxybenzoyl)amino]benzene-1,3-dicarboxylic acid
PubChem CID156760724
Molecular FormulaC16H11NO9
Molecular Weight361.26 g/mol
Exact Mass361.04
IUPAC Name5-[(3-carboxy-2,5-dihydroxybenzoyl)amino]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(NC(=O)c2cc(O)cc(C(=O)O)c2O)cc(C(=O)O)c1
InChIInChI=1S/C16H11NO9/c18-9-4-10(12(19)11(5-9)16(25)26)13(20)17-8-2-6(14(21)22)1-7(3-8)15(23)24/h1-5,18-19H,(H,17,20)(H,21,22)(H,23,24)(H,25,26)
InChIKeyXPDQGGANRXXTST-UHFFFAOYSA-N
XLogP1.44
TPSA181.46 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.26
LogP ≤ 51.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

5-[(3-carboxy-2,5-dihydroxybenzoyl)amino]pyridine-3-carboxylic acid
CID 156760584
4-[[3-[(4-carboxy-3-hydroxyphenyl)carbamoyl]-2,5-dihydroxybenzoyl]amino]-2-hydroxybenzoic acid
CID 156760534
2,5-dihydroxy-3-(methylcarbamoyl)benzoic acid
CID 156852362
2,5-dihydroxy-3-[[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]benzoic acid
CID 156760686
5-[[11,17,23-tris[(3,5-dicarboxyphenyl)carbamoyl]-25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5-carbonyl]amino]benzene-1,3-dicarboxylic acid
CID 46884450
5-(carboxyamino)benzene-1,3-dicarboxylic acid
CID 18974712
calcium;hydride;2-hydroxybenzene-1,3,5-tricarboxylic acid
CID 174724690
3-bromo-5-[(2-chloro-5-hydroxybenzoyl)amino]benzoic acid
CID 106500377
4-[[3-carboxy-5-[(4-carboxy-2-hydroxy-5-methoxybenzoyl)amino]phenyl]carbamoyl]-5-hydroxy-2-methoxybenzoic acid
CID 166739497
5-[(2-chlorofuran-3-carbonyl)amino]benzene-1,3-dicarboxylic acid
CID 106683355
5-[[2-(aminomethyl)benzoyl]amino]benzene-1,3-dicarboxylic acid
CID 110451899
5-[(4-tert-butylbenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 17361859

Frequently Asked Questions

What is the IUPAC name of 5-[(3-carboxy-2,5-dihydroxybenzoyl)amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[(3-carboxy-2,5-dihydroxybenzoyl)amino]benzene-1,3-dicarboxylic acid (CID 156760724) is 5-[(3-carboxy-2,5-dihydroxybenzoyl)amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[(3-carboxy-2,5-dihydroxybenzoyl)amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[(3-carboxy-2,5-dihydroxybenzoyl)amino]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(NC(=O)c2cc(O)cc(C(=O)O)c2O)cc(C(=O)O)c1.
What is the InChIKey of 5-[(3-carboxy-2,5-dihydroxybenzoyl)amino]benzene-1,3-dicarboxylic acid?
The InChIKey is XPDQGGANRXXTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO9/c18-9-4-10(12(19)11(5-9)16(25)26)13(20)17-8-2-6(14(21)22)1-7(3-8)15(23)24/h1-5,18-19H,(H,17,20)(H,21,22)(H,23,24)(H,25,26).
What are the key properties of 5-[(3-carboxy-2,5-dihydroxybenzoyl)amino]benzene-1,3-dicarboxylic acid?
5-[(3-carboxy-2,5-dihydroxybenzoyl)amino]benzene-1,3-dicarboxylic acid has a molecular weight of 361.26 g/mol, XLogP of 1.44, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-carboxy-2,5-dihydroxybenzoyl)amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 156760724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).