2-[(2Z)-1-(2-carbamoylanilino)-2-hydrazinylidene-5-methoxy-1,4,5-trioxopentan-3-yl]-N-hydroxy-3-oxo-4H-quinoxalin-6-amine oxide

C21H19N7O8 — CID 20844008

About 2-[(2Z)-1-(2-carbamoylanilino)-2-hydrazinylidene-5-methoxy-1,4,5-trioxopentan-3-yl]-N-hydroxy-3-oxo-4H-quinoxalin-6-amine oxide

2-[(2Z)-1-(2-carbamoylanilino)-2-hydrazinylidene-5-methoxy-1,4,5-trioxopentan-3-yl]-N-hydroxy-3-oxo-4H-quinoxalin-6-amine oxide (PubChem CID 20844008) has the molecular formula C21H19N7O8 and a molecular weight of 497.42 g/mol. Its IUPAC name is 2-[(2Z)-1-(2-carbamoylanilino)-2-hydrazinylidene-5-methoxy-1,4,5-trioxopentan-3-yl]-N-hydroxy-3-oxo-4H-quinoxalin-6-amine oxide.

Molecular Properties

• Compound Name: 2-[(2Z)-1-(2-carbamoylanilino)-2-hydrazinylidene-5-methoxy-1,4,5-trioxopentan-3-yl]-N-hydroxy-3-oxo-4H-quinoxalin-6-amine oxide
• PubChem CID: 20844008
• Molecular Formula: C21H19N7O8
• Molecular Weight: 497.42 g/mol
• Exact Mass: 497.13
• IUPAC Name: 2-[(2Z)-1-(2-carbamoylanilino)-2-hydrazinylidene-5-methoxy-1,4,5-trioxopentan-3-yl]-N-hydroxy-3-oxo-4H-quinoxalin-6-amine oxide
• SMILES: COC(=O)C(=O)C(/C(=N/N)C(=O)Nc1ccccc1C(N)=O)c1nc2ccc([NH+]([O-])O)cc2[nH]c1=O
• InChI: InChI=1S/C21H19N7O8/c1-36-21(33)17(29)14(15-19(31)26-13-8-9(28(34)35)6-7-12(13)24-15)16(27-23)20(32)25-11-5-3-2-4-10(11)18(22)30/h2-8,14,28,34H,23H2,1H3,(H2,22,30)(H,25,32)(H,26,31)/b27-16-
• InChIKey: AJNGOAQGTUYGIM-YUMHPJSZSA-N
• XLogP: -1.80
• TPSA: 247.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	497.42
LogP ≤ 5	-1.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-1-(2-carbamoylanilino)-2-hydrazinylidene-5-methoxy-1,4,5-trioxopentan-3-yl]-N-hydroxy-3-oxo-4H-quinoxalin-6-amine oxide?

The IUPAC name of 2-[(2Z)-1-(2-carbamoylanilino)-2-hydrazinylidene-5-methoxy-1,4,5-trioxopentan-3-yl]-N-hydroxy-3-oxo-4H-quinoxalin-6-amine oxide (CID 20844008) is 2-[(2Z)-1-(2-carbamoylanilino)-2-hydrazinylidene-5-methoxy-1,4,5-trioxopentan-3-yl]-N-hydroxy-3-oxo-4H-quinoxalin-6-amine oxide.

What is the SMILES notation for 2-[(2Z)-1-(2-carbamoylanilino)-2-hydrazinylidene-5-methoxy-1,4,5-trioxopentan-3-yl]-N-hydroxy-3-oxo-4H-quinoxalin-6-amine oxide?

The canonical SMILES for 2-[(2Z)-1-(2-carbamoylanilino)-2-hydrazinylidene-5-methoxy-1,4,5-trioxopentan-3-yl]-N-hydroxy-3-oxo-4H-quinoxalin-6-amine oxide is COC(=O)C(=O)C(/C(=N/N)C(=O)Nc1ccccc1C(N)=O)c1nc2ccc([NH+]([O-])O)cc2[nH]c1=O.

What is the InChIKey of 2-[(2Z)-1-(2-carbamoylanilino)-2-hydrazinylidene-5-methoxy-1,4,5-trioxopentan-3-yl]-N-hydroxy-3-oxo-4H-quinoxalin-6-amine oxide?

The InChIKey is AJNGOAQGTUYGIM-YUMHPJSZSA-N. The full InChI is InChI=1S/C21H19N7O8/c1-36-21(33)17(29)14(15-19(31)26-13-8-9(28(34)35)6-7-12(13)24-15)16(27-23)20(32)25-11-5-3-2-4-10(11)18(22)30/h2-8,14,28,34H,23H2,1H3,(H2,22,30)(H,25,32)(H,26,31)/b27-16-.

What are the key properties of 2-[(2Z)-1-(2-carbamoylanilino)-2-hydrazinylidene-5-methoxy-1,4,5-trioxopentan-3-yl]-N-hydroxy-3-oxo-4H-quinoxalin-6-amine oxide?

2-[(2Z)-1-(2-carbamoylanilino)-2-hydrazinylidene-5-methoxy-1,4,5-trioxopentan-3-yl]-N-hydroxy-3-oxo-4H-quinoxalin-6-amine oxide has a molecular weight of 497.42 g/mol, XLogP of -1.80, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z)-1-(2-carbamoylanilino)-2-hydrazinylidene-5-methoxy-1,4,5-trioxopentan-3-yl]-N-hydroxy-3-oxo-4H-quinoxalin-6-amine oxide is sourced from PubChem (CID 20844008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).