4-amino-2-(4-methoxyphenyl)-6-nitro-[1,2,4]triazolo[4,3-a]quinoxalin-1-one

C16H12N6O4 — CID 11772535

About 4-amino-2-(4-methoxyphenyl)-6-nitro-[1,2,4]triazolo[4,3-a]quinoxalin-1-one

4-amino-2-(4-methoxyphenyl)-6-nitro-[1,2,4]triazolo[4,3-a]quinoxalin-1-one (PubChem CID 11772535) has the molecular formula C16H12N6O4 and a molecular weight of 352.31 g/mol. Its IUPAC name is 4-amino-2-(4-methoxyphenyl)-6-nitro-[1,2,4]triazolo[4,3-a]quinoxalin-1-one.

Molecular Properties

• Compound Name: 4-amino-2-(4-methoxyphenyl)-6-nitro-[1,2,4]triazolo[4,3-a]quinoxalin-1-one
• PubChem CID: 11772535
• Molecular Formula: C16H12N6O4
• Molecular Weight: 352.31 g/mol
• Exact Mass: 352.09
• IUPAC Name: 4-amino-2-(4-methoxyphenyl)-6-nitro-[1,2,4]triazolo[4,3-a]quinoxalin-1-one
• SMILES: COc1ccc(-n2nc3c(N)nc4c([N+](=O)[O-])cccc4n3c2=O)cc1
• InChI: InChI=1S/C16H12N6O4/c1-26-10-7-5-9(6-8-10)21-16(23)20-11-3-2-4-12(22(24)25)13(11)18-14(17)15(20)19-21/h2-8H,1H3,(H2,17,18)
• InChIKey: JCIPMVJKIINWMG-UHFFFAOYSA-N
• XLogP: 1.53
• TPSA: 130.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.31
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	1
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 4-amino-2-(4-methoxyphenyl)-6-nitro-[1,2,4]triazolo[4,3-a]quinoxalin-1-one?

The IUPAC name of 4-amino-2-(4-methoxyphenyl)-6-nitro-[1,2,4]triazolo[4,3-a]quinoxalin-1-one (CID 11772535) is 4-amino-2-(4-methoxyphenyl)-6-nitro-[1,2,4]triazolo[4,3-a]quinoxalin-1-one.

What is the SMILES notation for 4-amino-2-(4-methoxyphenyl)-6-nitro-[1,2,4]triazolo[4,3-a]quinoxalin-1-one?

The canonical SMILES for 4-amino-2-(4-methoxyphenyl)-6-nitro-[1,2,4]triazolo[4,3-a]quinoxalin-1-one is COc1ccc(-n2nc3c(N)nc4c([N+](=O)[O-])cccc4n3c2=O)cc1.

What is the InChIKey of 4-amino-2-(4-methoxyphenyl)-6-nitro-[1,2,4]triazolo[4,3-a]quinoxalin-1-one?

The InChIKey is JCIPMVJKIINWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6O4/c1-26-10-7-5-9(6-8-10)21-16(23)20-11-3-2-4-12(22(24)25)13(11)18-14(17)15(20)19-21/h2-8H,1H3,(H2,17,18).

What are the key properties of 4-amino-2-(4-methoxyphenyl)-6-nitro-[1,2,4]triazolo[4,3-a]quinoxalin-1-one?

4-amino-2-(4-methoxyphenyl)-6-nitro-[1,2,4]triazolo[4,3-a]quinoxalin-1-one has a molecular weight of 352.31 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-(4-methoxyphenyl)-6-nitro-[1,2,4]triazolo[4,3-a]quinoxalin-1-one is sourced from PubChem (CID 11772535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).