2-amino-4-[2-(carboxymethoxy)-3-methoxy-5-nitrophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

C16H13N3O11 — CID 169406508

About 2-amino-4-[2-(carboxymethoxy)-3-methoxy-5-nitrophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

2-amino-4-[2-(carboxymethoxy)-3-methoxy-5-nitrophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169406508) has the molecular formula C16H13N3O11 and a molecular weight of 423.29 g/mol. Its IUPAC name is 2-amino-4-[2-(carboxymethoxy)-3-methoxy-5-nitrophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

• Compound Name: 2-amino-4-[2-(carboxymethoxy)-3-methoxy-5-nitrophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
• PubChem CID: 169406508
• Molecular Formula: C16H13N3O11
• Molecular Weight: 423.29 g/mol
• Exact Mass: 423.06
• IUPAC Name: 2-amino-4-[2-(carboxymethoxy)-3-methoxy-5-nitrophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
• SMILES: COc1cc([N+](=O)[O-])cc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)c1OCC(=O)O
• InChI: InChI=1S/C16H13N3O11/c1-29-7-3-5(19(27)28)2-6(12(7)30-4-8(20)21)9-10(15(23)24)13(17)18-14(22)11(9)16(25)26/h2-3H,4H2,1H3,(H,20,21)(H,23,24)(H,25,26)(H3,17,18,22)
• InChIKey: CUKABZAEORVDMN-UHFFFAOYSA-N
• XLogP: 0.40
• TPSA: 232.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.29
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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-(carboxymethoxy)-3-methoxy-5-nitrophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?

The IUPAC name of 2-amino-4-[2-(carboxymethoxy)-3-methoxy-5-nitrophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169406508) is 2-amino-4-[2-(carboxymethoxy)-3-methoxy-5-nitrophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

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

The canonical SMILES for 2-amino-4-[2-(carboxymethoxy)-3-methoxy-5-nitrophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is COc1cc([N+](=O)[O-])cc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)c1OCC(=O)O.

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

The InChIKey is CUKABZAEORVDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O11/c1-29-7-3-5(19(27)28)2-6(12(7)30-4-8(20)21)9-10(15(23)24)13(17)18-14(22)11(9)16(25)26/h2-3H,4H2,1H3,(H,20,21)(H,23,24)(H,25,26)(H3,17,18,22).

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

2-amino-4-[2-(carboxymethoxy)-3-methoxy-5-nitrophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 423.29 g/mol, XLogP of 0.40, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[2-(carboxymethoxy)-3-methoxy-5-nitrophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169406508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).