2-[2,3-dihydroxy-6-(hydroxycarbamoyl)benzoyl]oxypropane-1,2,3-tricarboxylic acid

C14H13NO12 — CID 91544851

IUPAC2-[2,3-dihydroxy-6-(hydroxycarbamoyl)benzoyl]oxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(CC(=O)O)(OC(=O)c1c(C(=O)NO)ccc(O)c1O)C(=O)O
InChIInChI=1S/C14H13NO12/c16-6-2-1-5(11(22)15-26)9(10(6)21)12(23)27-14(13(24)25,3-7(17)18)4-8(19)20/h1-2,16,21,26H,3-4H2,(H,15,22)(H,17,18)(H,19,20)(H,24,25)
InChIKeyQSEMXAAWDXZHCM-UHFFFAOYSA-N
MW387.25 g/mol
LogP-0.85
Rot. Bonds8

About 2-[2,3-dihydroxy-6-(hydroxycarbamoyl)benzoyl]oxypropane-1,2,3-tricarboxylic acid

2-[2,3-dihydroxy-6-(hydroxycarbamoyl)benzoyl]oxypropane-1,2,3-tricarboxylic acid (PubChem CID 91544851) has the molecular formula C14H13NO12 and a molecular weight of 387.25 g/mol. Its IUPAC name is 2-[2,3-dihydroxy-6-(hydroxycarbamoyl)benzoyl]oxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-[2,3-dihydroxy-6-(hydroxycarbamoyl)benzoyl]oxypropane-1,2,3-tricarboxylic acid
PubChem CID91544851
Molecular FormulaC14H13NO12
Molecular Weight387.25 g/mol
Exact Mass387.04
IUPAC Name2-[2,3-dihydroxy-6-(hydroxycarbamoyl)benzoyl]oxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(CC(=O)O)(OC(=O)c1c(C(=O)NO)ccc(O)c1O)C(=O)O
InChIInChI=1S/C14H13NO12/c16-6-2-1-5(11(22)15-26)9(10(6)21)12(23)27-14(13(24)25,3-7(17)18)4-8(19)20/h1-2,16,21,26H,3-4H2,(H,15,22)(H,17,18)(H,19,20)(H,24,25)
InChIKeyQSEMXAAWDXZHCM-UHFFFAOYSA-N
XLogP-0.85
TPSA227.99 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.25
LogP ≤ 5-0.85
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dihydroxy-6-(hydroxycarbamoyl)benzoyl]oxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-[2,3-dihydroxy-6-(hydroxycarbamoyl)benzoyl]oxypropane-1,2,3-tricarboxylic acid (CID 91544851) is 2-[2,3-dihydroxy-6-(hydroxycarbamoyl)benzoyl]oxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-[2,3-dihydroxy-6-(hydroxycarbamoyl)benzoyl]oxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-[2,3-dihydroxy-6-(hydroxycarbamoyl)benzoyl]oxypropane-1,2,3-tricarboxylic acid is O=C(O)CC(CC(=O)O)(OC(=O)c1c(C(=O)NO)ccc(O)c1O)C(=O)O.
What is the InChIKey of 2-[2,3-dihydroxy-6-(hydroxycarbamoyl)benzoyl]oxypropane-1,2,3-tricarboxylic acid?
The InChIKey is QSEMXAAWDXZHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO12/c16-6-2-1-5(11(22)15-26)9(10(6)21)12(23)27-14(13(24)25,3-7(17)18)4-8(19)20/h1-2,16,21,26H,3-4H2,(H,15,22)(H,17,18)(H,19,20)(H,24,25).
What are the key properties of 2-[2,3-dihydroxy-6-(hydroxycarbamoyl)benzoyl]oxypropane-1,2,3-tricarboxylic acid?
2-[2,3-dihydroxy-6-(hydroxycarbamoyl)benzoyl]oxypropane-1,2,3-tricarboxylic acid has a molecular weight of 387.25 g/mol, XLogP of -0.85, 8 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dihydroxy-6-(hydroxycarbamoyl)benzoyl]oxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 91544851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).