3-hydroxy-4-[(6-oxopyran-3-carbonyl)amino]benzoic acid

C13H9NO6 — CID 60827184

IUPAC3-hydroxy-4-[(6-oxopyran-3-carbonyl)amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2ccc(=O)oc2)c(O)c1
InChIInChI=1S/C13H9NO6/c15-10-5-7(13(18)19)1-3-9(10)14-12(17)8-2-4-11(16)20-6-8/h1-6,15H,(H,14,17)(H,18,19)
InChIKeyJGFRTOBSVZDEND-UHFFFAOYSA-N
MW275.22 g/mol
LogP1.30
Rot. Bonds3

About 3-hydroxy-4-[(6-oxopyran-3-carbonyl)amino]benzoic acid

3-hydroxy-4-[(6-oxopyran-3-carbonyl)amino]benzoic acid (PubChem CID 60827184) has the molecular formula C13H9NO6 and a molecular weight of 275.22 g/mol. Its IUPAC name is 3-hydroxy-4-[(6-oxopyran-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[(6-oxopyran-3-carbonyl)amino]benzoic acid
PubChem CID60827184
Molecular FormulaC13H9NO6
Molecular Weight275.22 g/mol
Exact Mass275.04
IUPAC Name3-hydroxy-4-[(6-oxopyran-3-carbonyl)amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2ccc(=O)oc2)c(O)c1
InChIInChI=1S/C13H9NO6/c15-10-5-7(13(18)19)1-3-9(10)14-12(17)8-2-4-11(16)20-6-8/h1-6,15H,(H,14,17)(H,18,19)
InChIKeyJGFRTOBSVZDEND-UHFFFAOYSA-N
XLogP1.30
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.22
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-3-[(6-oxopyran-3-carbonyl)amino]benzoic acid
CID 63744614
4-[(4-tert-butylbenzoyl)amino]-3-hydroxybenzoic acid
CID 108744180
3,5-dichloro-4-[(6-oxopyran-3-carbonyl)amino]benzoic acid
CID 82811849
4-[(3,5-dichlorobenzoyl)amino]-3-hydroxybenzoic acid;ethane
CID 153343129
4-[[4-(dimethylamino)benzoyl]amino]-3-hydroxybenzoic acid
CID 108744182
2-fluoro-6-[(6-oxopyran-3-carbonyl)amino]benzoic acid
CID 43442892
N-(4-hydroxyphenyl)-6-oxopyran-3-carboxamide
CID 28739534
4-[(2,6-dichlorobenzoyl)amino]-3-hydroxybenzoic acid
CID 60825182
4-[(3-bromo-4-methylbenzoyl)amino]-3-hydroxybenzoic acid
CID 81457285
3-hydroxy-4-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]benzoic acid
CID 60826901
4-[(3-bromo-5-chlorobenzoyl)amino]-3-hydroxybenzoic acid
CID 107937789
3-hydroxy-4-[[4-(methanesulfonamido)benzoyl]amino]benzoic acid
CID 108766490

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(6-oxopyran-3-carbonyl)amino]benzoic acid?
The IUPAC name of 3-hydroxy-4-[(6-oxopyran-3-carbonyl)amino]benzoic acid (CID 60827184) is 3-hydroxy-4-[(6-oxopyran-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3-hydroxy-4-[(6-oxopyran-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 3-hydroxy-4-[(6-oxopyran-3-carbonyl)amino]benzoic acid is O=C(O)c1ccc(NC(=O)c2ccc(=O)oc2)c(O)c1.
What is the InChIKey of 3-hydroxy-4-[(6-oxopyran-3-carbonyl)amino]benzoic acid?
The InChIKey is JGFRTOBSVZDEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO6/c15-10-5-7(13(18)19)1-3-9(10)14-12(17)8-2-4-11(16)20-6-8/h1-6,15H,(H,14,17)(H,18,19).
What are the key properties of 3-hydroxy-4-[(6-oxopyran-3-carbonyl)amino]benzoic acid?
3-hydroxy-4-[(6-oxopyran-3-carbonyl)amino]benzoic acid has a molecular weight of 275.22 g/mol, XLogP of 1.30, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(6-oxopyran-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 60827184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).