3-[(4,5-dihydroxy-3-oxocyclohexen-1-yl)-methylcarbamoyl]-2,5-dihydroxybenzoic acid

C15H15NO8 — CID 175384348

IUPAC3-[(4,5-dihydroxy-3-oxocyclohexen-1-yl)-methylcarbamoyl]-2,5-dihydroxybenzoic acid
SMILESCN(C(=O)c1cc(O)cc(C(=O)O)c1O)C1=CC(=O)C(O)C(O)C1
InChIInChI=1S/C15H15NO8/c1-16(6-2-10(18)13(21)11(19)3-6)14(22)8-4-7(17)5-9(12(8)20)15(23)24/h2,4-5,11,13,17,19-21H,3H2,1H3,(H,23,24)
InChIKeySDABPGDMMTYSFX-UHFFFAOYSA-N
MW337.28 g/mol
LogP-0.55
Rot. Bonds3

About 3-[(4,5-dihydroxy-3-oxocyclohexen-1-yl)-methylcarbamoyl]-2,5-dihydroxybenzoic acid

3-[(4,5-dihydroxy-3-oxocyclohexen-1-yl)-methylcarbamoyl]-2,5-dihydroxybenzoic acid (PubChem CID 175384348) has the molecular formula C15H15NO8 and a molecular weight of 337.28 g/mol. Its IUPAC name is 3-[(4,5-dihydroxy-3-oxocyclohexen-1-yl)-methylcarbamoyl]-2,5-dihydroxybenzoic acid.

Molecular Properties

Compound Name3-[(4,5-dihydroxy-3-oxocyclohexen-1-yl)-methylcarbamoyl]-2,5-dihydroxybenzoic acid
PubChem CID175384348
Molecular FormulaC15H15NO8
Molecular Weight337.28 g/mol
Exact Mass337.08
IUPAC Name3-[(4,5-dihydroxy-3-oxocyclohexen-1-yl)-methylcarbamoyl]-2,5-dihydroxybenzoic acid
SMILESCN(C(=O)c1cc(O)cc(C(=O)O)c1O)C1=CC(=O)C(O)C(O)C1
InChIInChI=1S/C15H15NO8/c1-16(6-2-10(18)13(21)11(19)3-6)14(22)8-4-7(17)5-9(12(8)20)15(23)24/h2,4-5,11,13,17,19-21H,3H2,1H3,(H,23,24)
InChIKeySDABPGDMMTYSFX-UHFFFAOYSA-N
XLogP-0.55
TPSA155.60 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.28
LogP ≤ 5-0.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(4,5-dihydroxy-3-oxocyclohexen-1-yl)-methylcarbamoyl]-2,5-dihydroxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3,5-dihydroxyphenyl)-methylcarbamoyl]-2,5-dihydroxybenzoic acid
CID 175330861
2,5-dihydroxy-3-(methylcarbamoyl)benzoic acid
CID 156852362
3-[[bis[(3-carboxy-2,5-dihydroxyphenyl)methyl]amino]methyl]-2,5-dihydroxybenzoic acid
CID 156760862
5-[(3-carboxy-2,5-dihydroxybenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 156760724
6-hydroxy-1,3-benzodioxole-4-carboxylic acid
CID 117278994
calcium;hydride;2-hydroxybenzene-1,3,5-tricarboxylic acid
CID 174724690
3,5-dihydroxy-N,N-dimethylbenzamide
CID 103893165
2,5-dihydroxy-N-methyl-N-phenylbenzamide
CID 113347039
7-bromo-6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 83903921
3,5-dihydroxy-2-methanidylbenzoic acid;iron;bis(2,3,5-trihydroxybenzoic acid)
CID 159694959
2,5-dihydroxybenzene-1,3-dicarbonyl chloride
CID 141264329
2-bromo-5-hydroxy-3-methylbenzoic acid
CID 66726623

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dihydroxy-3-oxocyclohexen-1-yl)-methylcarbamoyl]-2,5-dihydroxybenzoic acid?
The IUPAC name of 3-[(4,5-dihydroxy-3-oxocyclohexen-1-yl)-methylcarbamoyl]-2,5-dihydroxybenzoic acid (CID 175384348) is 3-[(4,5-dihydroxy-3-oxocyclohexen-1-yl)-methylcarbamoyl]-2,5-dihydroxybenzoic acid.
What is the SMILES notation for 3-[(4,5-dihydroxy-3-oxocyclohexen-1-yl)-methylcarbamoyl]-2,5-dihydroxybenzoic acid?
The canonical SMILES for 3-[(4,5-dihydroxy-3-oxocyclohexen-1-yl)-methylcarbamoyl]-2,5-dihydroxybenzoic acid is CN(C(=O)c1cc(O)cc(C(=O)O)c1O)C1=CC(=O)C(O)C(O)C1.
What is the InChIKey of 3-[(4,5-dihydroxy-3-oxocyclohexen-1-yl)-methylcarbamoyl]-2,5-dihydroxybenzoic acid?
The InChIKey is SDABPGDMMTYSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO8/c1-16(6-2-10(18)13(21)11(19)3-6)14(22)8-4-7(17)5-9(12(8)20)15(23)24/h2,4-5,11,13,17,19-21H,3H2,1H3,(H,23,24).
What are the key properties of 3-[(4,5-dihydroxy-3-oxocyclohexen-1-yl)-methylcarbamoyl]-2,5-dihydroxybenzoic acid?
3-[(4,5-dihydroxy-3-oxocyclohexen-1-yl)-methylcarbamoyl]-2,5-dihydroxybenzoic acid has a molecular weight of 337.28 g/mol, XLogP of -0.55, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dihydroxy-3-oxocyclohexen-1-yl)-methylcarbamoyl]-2,5-dihydroxybenzoic acid is sourced from PubChem (CID 175384348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).