2-amino-4-(2,4-dihydroxy-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid

C13H9N3O9 — CID 169406889

About 2-amino-4-(2,4-dihydroxy-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid

2-amino-4-(2,4-dihydroxy-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169406889) has the molecular formula C13H9N3O9 and a molecular weight of 351.23 g/mol. Its IUPAC name is 2-amino-4-(2,4-dihydroxy-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

• Compound Name: 2-amino-4-(2,4-dihydroxy-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
• PubChem CID: 169406889
• Molecular Formula: C13H9N3O9
• Molecular Weight: 351.23 g/mol
• Exact Mass: 351.03
• IUPAC Name: 2-amino-4-(2,4-dihydroxy-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
• SMILES: Nc1[nH]c(=O)c(C(=O)O)c(-c2cc([N+](=O)[O-])c(O)cc2O)c1C(=O)O
• InChI: InChI=1S/C13H9N3O9/c14-10-8(12(20)21)7(9(13(22)23)11(19)15-10)3-1-4(16(24)25)6(18)2-5(3)17/h1-2,17-18H,(H,20,21)(H,22,23)(H3,14,15,19)
• InChIKey: GWEMYMUTCSGWJK-UHFFFAOYSA-N
• XLogP: 0.34
• TPSA: 217.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	351.23
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2,4-dihydroxy-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?

The IUPAC name of 2-amino-4-(2,4-dihydroxy-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169406889) is 2-amino-4-(2,4-dihydroxy-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

What is the SMILES notation for 2-amino-4-(2,4-dihydroxy-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?

The canonical SMILES for 2-amino-4-(2,4-dihydroxy-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid is Nc1[nH]c(=O)c(C(=O)O)c(-c2cc([N+](=O)[O-])c(O)cc2O)c1C(=O)O.

What is the InChIKey of 2-amino-4-(2,4-dihydroxy-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?

The InChIKey is GWEMYMUTCSGWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O9/c14-10-8(12(20)21)7(9(13(22)23)11(19)15-10)3-1-4(16(24)25)6(18)2-5(3)17/h1-2,17-18H,(H,20,21)(H,22,23)(H3,14,15,19).

What are the key properties of 2-amino-4-(2,4-dihydroxy-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?

2-amino-4-(2,4-dihydroxy-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 351.23 g/mol, XLogP of 0.34, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-(2,4-dihydroxy-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169406889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).