4-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-2-phosphonobutanoic acid

C13H15N4O9P — CID 18706348

About 4-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-2-phosphonobutanoic acid

4-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-2-phosphonobutanoic acid (PubChem CID 18706348) has the molecular formula C13H15N4O9P and a molecular weight of 402.26 g/mol. Its IUPAC name is 4-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-2-phosphonobutanoic acid.

Molecular Properties

• Compound Name: 4-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-2-phosphonobutanoic acid
• PubChem CID: 18706348
• Molecular Formula: C13H15N4O9P
• Molecular Weight: 402.26 g/mol
• Exact Mass: 402.06
• IUPAC Name: 4-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-2-phosphonobutanoic acid
• SMILES: O=C(O)C(CCNCc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12)P(=O)(O)O
• InChI: InChI=1S/C13H15N4O9P/c18-11-12(19)16-10-6(3-7(17(22)23)4-8(10)15-11)5-14-2-1-9(13(20)21)27(24,25)26/h3-4,9,14H,1-2,5H2,(H,15,18)(H,16,19)(H,20,21)(H2,24,25,26)
• InChIKey: KVWLBFCBESPEBG-UHFFFAOYSA-N
• XLogP: -0.76
• TPSA: 215.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.26
LogP ≤ 5	-0.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-2-phosphonobutanoic acid?

The IUPAC name of 4-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-2-phosphonobutanoic acid (CID 18706348) is 4-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-2-phosphonobutanoic acid.

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

The canonical SMILES for 4-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-2-phosphonobutanoic acid is O=C(O)C(CCNCc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12)P(=O)(O)O.

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

The InChIKey is KVWLBFCBESPEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N4O9P/c18-11-12(19)16-10-6(3-7(17(22)23)4-8(10)15-11)5-14-2-1-9(13(20)21)27(24,25)26/h3-4,9,14H,1-2,5H2,(H,15,18)(H,16,19)(H,20,21)(H2,24,25,26).

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

4-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-2-phosphonobutanoic acid has a molecular weight of 402.26 g/mol, XLogP of -0.76, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-2-phosphonobutanoic acid is sourced from PubChem (CID 18706348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).