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

C16H13N5O6 — CID 172785797

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

2-[amino-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]benzoic acid (PubChem CID 172785797) has the molecular formula C16H13N5O6 and a molecular weight of 371.31 g/mol. Its IUPAC name is 2-[amino-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[amino-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]benzoic acid
• PubChem CID: 172785797
• Molecular Formula: C16H13N5O6
• Molecular Weight: 371.31 g/mol
• Exact Mass: 371.09
• IUPAC Name: 2-[amino-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]benzoic acid
• SMILES: NN(Cc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12)c1ccccc1C(=O)O
• InChI: InChI=1S/C16H13N5O6/c17-20(12-4-2-1-3-10(12)16(24)25)7-8-5-9(21(26)27)6-11-13(8)19-15(23)14(22)18-11/h1-6H,7,17H2,(H,18,22)(H,19,23)(H,24,25)
• InChIKey: OWILWAUAMRMRGY-UHFFFAOYSA-N
• XLogP: 0.70
• TPSA: 175.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.31
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

The IUPAC name of 2-[amino-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]benzoic acid (CID 172785797) is 2-[amino-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]benzoic acid.

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

The canonical SMILES for 2-[amino-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]benzoic acid is NN(Cc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12)c1ccccc1C(=O)O.

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

The InChIKey is OWILWAUAMRMRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O6/c17-20(12-4-2-1-3-10(12)16(24)25)7-8-5-9(21(26)27)6-11-13(8)19-15(23)14(22)18-11/h1-6H,7,17H2,(H,18,22)(H,19,23)(H,24,25).

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

2-[amino-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]benzoic acid has a molecular weight of 371.31 g/mol, XLogP of 0.70, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[amino-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]benzoic acid is sourced from PubChem (CID 172785797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).