6-[[3-(carboxymethyl)-2,5-dihydroxybenzoyl]amino]pyridine-2,5-dicarboxylic acid

C16H12N2O9 — CID 156760640

IUPAC6-[[3-(carboxymethyl)-2,5-dihydroxybenzoyl]amino]pyridine-2,5-dicarboxylic acid
SMILESO=C(O)Cc1cc(O)cc(C(=O)Nc2nc(C(=O)O)ccc2C(=O)O)c1O
InChIInChI=1S/C16H12N2O9/c19-7-3-6(4-11(20)21)12(22)9(5-7)14(23)18-13-8(15(24)25)1-2-10(17-13)16(26)27/h1-3,5,19,22H,4H2,(H,20,21)(H,24,25)(H,26,27)(H,17,18,23)
InChIKeyXQLUQADJEURYDD-UHFFFAOYSA-N
MW376.28 g/mol
LogP0.77
Rot. Bonds6

About 6-[[3-(carboxymethyl)-2,5-dihydroxybenzoyl]amino]pyridine-2,5-dicarboxylic acid

6-[[3-(carboxymethyl)-2,5-dihydroxybenzoyl]amino]pyridine-2,5-dicarboxylic acid (PubChem CID 156760640) has the molecular formula C16H12N2O9 and a molecular weight of 376.28 g/mol. Its IUPAC name is 6-[[3-(carboxymethyl)-2,5-dihydroxybenzoyl]amino]pyridine-2,5-dicarboxylic acid.

Molecular Properties

Compound Name6-[[3-(carboxymethyl)-2,5-dihydroxybenzoyl]amino]pyridine-2,5-dicarboxylic acid
PubChem CID156760640
Molecular FormulaC16H12N2O9
Molecular Weight376.28 g/mol
Exact Mass376.05
IUPAC Name6-[[3-(carboxymethyl)-2,5-dihydroxybenzoyl]amino]pyridine-2,5-dicarboxylic acid
SMILESO=C(O)Cc1cc(O)cc(C(=O)Nc2nc(C(=O)O)ccc2C(=O)O)c1O
InChIInChI=1S/C16H12N2O9/c19-7-3-6(4-11(20)21)12(22)9(5-7)14(23)18-13-8(15(24)25)1-2-10(17-13)16(26)27/h1-3,5,19,22H,4H2,(H,20,21)(H,24,25)(H,26,27)(H,17,18,23)
InChIKeyXQLUQADJEURYDD-UHFFFAOYSA-N
XLogP0.77
TPSA194.35 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.28
LogP ≤ 50.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-(carboxymethyl)-2,5-dihydroxybenzoyl]amino]pyridine-2,5-dicarboxylic acid?
The IUPAC name of 6-[[3-(carboxymethyl)-2,5-dihydroxybenzoyl]amino]pyridine-2,5-dicarboxylic acid (CID 156760640) is 6-[[3-(carboxymethyl)-2,5-dihydroxybenzoyl]amino]pyridine-2,5-dicarboxylic acid.
What is the SMILES notation for 6-[[3-(carboxymethyl)-2,5-dihydroxybenzoyl]amino]pyridine-2,5-dicarboxylic acid?
The canonical SMILES for 6-[[3-(carboxymethyl)-2,5-dihydroxybenzoyl]amino]pyridine-2,5-dicarboxylic acid is O=C(O)Cc1cc(O)cc(C(=O)Nc2nc(C(=O)O)ccc2C(=O)O)c1O.
What is the InChIKey of 6-[[3-(carboxymethyl)-2,5-dihydroxybenzoyl]amino]pyridine-2,5-dicarboxylic acid?
The InChIKey is XQLUQADJEURYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O9/c19-7-3-6(4-11(20)21)12(22)9(5-7)14(23)18-13-8(15(24)25)1-2-10(17-13)16(26)27/h1-3,5,19,22H,4H2,(H,20,21)(H,24,25)(H,26,27)(H,17,18,23).
What are the key properties of 6-[[3-(carboxymethyl)-2,5-dihydroxybenzoyl]amino]pyridine-2,5-dicarboxylic acid?
6-[[3-(carboxymethyl)-2,5-dihydroxybenzoyl]amino]pyridine-2,5-dicarboxylic acid has a molecular weight of 376.28 g/mol, XLogP of 0.77, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(carboxymethyl)-2,5-dihydroxybenzoyl]amino]pyridine-2,5-dicarboxylic acid is sourced from PubChem (CID 156760640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).