4-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-1,2,4-triazole-3-carboxylic acid

C12H8N6O6 — CID 18706626

About 4-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-1,2,4-triazole-3-carboxylic acid

4-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-1,2,4-triazole-3-carboxylic acid (PubChem CID 18706626) has the molecular formula C12H8N6O6 and a molecular weight of 332.23 g/mol. Its IUPAC name is 4-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-1,2,4-triazole-3-carboxylic acid
• PubChem CID: 18706626
• Molecular Formula: C12H8N6O6
• Molecular Weight: 332.23 g/mol
• Exact Mass: 332.05
• IUPAC Name: 4-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-1,2,4-triazole-3-carboxylic acid
• SMILES: O=C(O)c1nncn1Cc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12
• InChI: InChI=1S/C12H8N6O6/c19-10-11(20)15-8-5(1-6(18(23)24)2-7(8)14-10)3-17-4-13-16-9(17)12(21)22/h1-2,4H,3H2,(H,14,19)(H,15,20)(H,21,22)
• InChIKey: ZKTWVFRVYSBBJE-UHFFFAOYSA-N
• XLogP: -0.54
• TPSA: 176.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	332.23
LogP ≤ 5	-0.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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 4-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-1,2,4-triazole-3-carboxylic acid?

The IUPAC name of 4-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-1,2,4-triazole-3-carboxylic acid (CID 18706626) is 4-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-1,2,4-triazole-3-carboxylic acid.

What is the SMILES notation for 4-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-1,2,4-triazole-3-carboxylic acid?

The canonical SMILES for 4-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-1,2,4-triazole-3-carboxylic acid is O=C(O)c1nncn1Cc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12.

What is the InChIKey of 4-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-1,2,4-triazole-3-carboxylic acid?

The InChIKey is ZKTWVFRVYSBBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N6O6/c19-10-11(20)15-8-5(1-6(18(23)24)2-7(8)14-10)3-17-4-13-16-9(17)12(21)22/h1-2,4H,3H2,(H,14,19)(H,15,20)(H,21,22).

What are the key properties of 4-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-1,2,4-triazole-3-carboxylic acid?

4-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-1,2,4-triazole-3-carboxylic acid has a molecular weight of 332.23 g/mol, XLogP of -0.54, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 18706626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).