4-[(2,5-dihydroxy-4-sulfobenzoyl)amino]pyridine-3-carboxylic acid

C13H10N2O8S — CID 156760744

IUPAC4-[(2,5-dihydroxy-4-sulfobenzoyl)amino]pyridine-3-carboxylic acid
SMILESO=C(Nc1ccncc1C(=O)O)c1cc(O)c(S(=O)(=O)O)cc1O
InChIInChI=1S/C13H10N2O8S/c16-9-4-11(24(21,22)23)10(17)3-6(9)12(18)15-8-1-2-14-5-7(8)13(19)20/h1-5,16-17H,(H,19,20)(H,14,15,18)(H,21,22,23)
InChIKeyMLROYVLTJSTQSO-UHFFFAOYSA-N
MW354.30 g/mol
LogP0.69
Rot. Bonds4

About 4-[(2,5-dihydroxy-4-sulfobenzoyl)amino]pyridine-3-carboxylic acid

4-[(2,5-dihydroxy-4-sulfobenzoyl)amino]pyridine-3-carboxylic acid (PubChem CID 156760744) has the molecular formula C13H10N2O8S and a molecular weight of 354.30 g/mol. Its IUPAC name is 4-[(2,5-dihydroxy-4-sulfobenzoyl)amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2,5-dihydroxy-4-sulfobenzoyl)amino]pyridine-3-carboxylic acid
PubChem CID156760744
Molecular FormulaC13H10N2O8S
Molecular Weight354.30 g/mol
Exact Mass354.02
IUPAC Name4-[(2,5-dihydroxy-4-sulfobenzoyl)amino]pyridine-3-carboxylic acid
SMILESO=C(Nc1ccncc1C(=O)O)c1cc(O)c(S(=O)(=O)O)cc1O
InChIInChI=1S/C13H10N2O8S/c16-9-4-11(24(21,22)23)10(17)3-6(9)12(18)15-8-1-2-14-5-7(8)13(19)20/h1-5,16-17H,(H,19,20)(H,14,15,18)(H,21,22,23)
InChIKeyMLROYVLTJSTQSO-UHFFFAOYSA-N
XLogP0.69
TPSA174.12 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.30
LogP ≤ 50.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[(3-hydroxypyridine-4-carbonyl)amino]-5-iodobenzoic acid
CID 81445870
5-fluoro-2-[(3-hydroxypyridine-4-carbonyl)amino]benzoic acid
CID 81446201
4,5-difluoro-2-[(3-hydroxypyridine-4-carbonyl)amino]benzoic acid
CID 81439837
2-[(3-chloropyridine-4-carbonyl)amino]-5-hydroxybenzoic acid
CID 66463779
4-(2-methylsulfonylethylamino)pyridine-3-carboxylic acid
CID 81233404
4-(3-hydroxyanilino)pyridine-3-carboxylic acid
CID 115037604
2-fluoro-4-hydroxy-N-(3-hydroxy-4-pyridinyl)benzamide
CID 75447606
ethyl 3-[(4-ethoxycarbonyl-2,5-dihydroxybenzoyl)amino]pyridine-4-carboxylate
CID 156760612
4-(2,2-dimethylpropylamino)pyridine-3-carboxylic acid
CID 81233154
4-(3-methylsulfonylpropylamino)pyridine-3-carboxylic acid
CID 81244164
4-(propan-2-yloxycarbonylamino)pyridine-3-carboxylic acid
CID 143011020
5-[(4-carboxy-2,5-dihydroxybenzoyl)amino]-2-fluoropyridine-4-carboxylic acid
CID 156760821

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dihydroxy-4-sulfobenzoyl)amino]pyridine-3-carboxylic acid?
The IUPAC name of 4-[(2,5-dihydroxy-4-sulfobenzoyl)amino]pyridine-3-carboxylic acid (CID 156760744) is 4-[(2,5-dihydroxy-4-sulfobenzoyl)amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-[(2,5-dihydroxy-4-sulfobenzoyl)amino]pyridine-3-carboxylic acid?
The canonical SMILES for 4-[(2,5-dihydroxy-4-sulfobenzoyl)amino]pyridine-3-carboxylic acid is O=C(Nc1ccncc1C(=O)O)c1cc(O)c(S(=O)(=O)O)cc1O.
What is the InChIKey of 4-[(2,5-dihydroxy-4-sulfobenzoyl)amino]pyridine-3-carboxylic acid?
The InChIKey is MLROYVLTJSTQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O8S/c16-9-4-11(24(21,22)23)10(17)3-6(9)12(18)15-8-1-2-14-5-7(8)13(19)20/h1-5,16-17H,(H,19,20)(H,14,15,18)(H,21,22,23).
What are the key properties of 4-[(2,5-dihydroxy-4-sulfobenzoyl)amino]pyridine-3-carboxylic acid?
4-[(2,5-dihydroxy-4-sulfobenzoyl)amino]pyridine-3-carboxylic acid has a molecular weight of 354.30 g/mol, XLogP of 0.69, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dihydroxy-4-sulfobenzoyl)amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 156760744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).