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

C12H13N5O7 — CID 174434793

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

2-amino-3-hydroxy-2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanoic acid (PubChem CID 174434793) has the molecular formula C12H13N5O7 and a molecular weight of 339.26 g/mol. Its IUPAC name is 2-amino-3-hydroxy-2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-hydroxy-2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanoic acid
• PubChem CID: 174434793
• Molecular Formula: C12H13N5O7
• Molecular Weight: 339.26 g/mol
• Exact Mass: 339.08
• IUPAC Name: 2-amino-3-hydroxy-2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanoic acid
• SMILES: NC(CO)(NCc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12)C(=O)O
• InChI: InChI=1S/C12H13N5O7/c13-12(4-18,11(21)22)14-3-5-1-6(17(23)24)2-7-8(5)16-10(20)9(19)15-7/h1-2,14,18H,3-4,13H2,(H,15,19)(H,16,20)(H,21,22)
• InChIKey: FLQFMQFDAKMUPT-UHFFFAOYSA-N
• XLogP: -2.05
• TPSA: 204.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	339.26
LogP ≤ 5	-2.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 2-amino-3-hydroxy-2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanoic acid?

The IUPAC name of 2-amino-3-hydroxy-2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanoic acid (CID 174434793) is 2-amino-3-hydroxy-2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanoic acid.

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

The canonical SMILES for 2-amino-3-hydroxy-2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanoic acid is NC(CO)(NCc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12)C(=O)O.

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

The InChIKey is FLQFMQFDAKMUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O7/c13-12(4-18,11(21)22)14-3-5-1-6(17(23)24)2-7-8(5)16-10(20)9(19)15-7/h1-2,14,18H,3-4,13H2,(H,15,19)(H,16,20)(H,21,22).

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

2-amino-3-hydroxy-2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanoic acid has a molecular weight of 339.26 g/mol, XLogP of -2.05, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-hydroxy-2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanoic acid is sourced from PubChem (CID 174434793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).