4-[[(2E)-3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-2-hydrazinylidenepropanoyl]amino]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide

C24H21N7O7 — CID 20835224

About 4-[[(2E)-3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-2-hydrazinylidenepropanoyl]amino]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide

4-[[(2E)-3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-2-hydrazinylidenepropanoyl]amino]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide (PubChem CID 20835224) has the molecular formula C24H21N7O7 and a molecular weight of 519.47 g/mol. Its IUPAC name is 4-[[(2E)-3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-2-hydrazinylidenepropanoyl]amino]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide.

Molecular Properties

• Compound Name: 4-[[(2E)-3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-2-hydrazinylidenepropanoyl]amino]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide
• PubChem CID: 20835224
• Molecular Formula: C24H21N7O7
• Molecular Weight: 519.47 g/mol
• Exact Mass: 519.15
• IUPAC Name: 4-[[(2E)-3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-2-hydrazinylidenepropanoyl]amino]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide
• SMILES: N/N=C(\Cc1nc2ccc(C(=O)c3ccccc3)cc2[nH]c1=O)C(=O)Nc1ccc([NH+]([O-])O)cc1[NH+]([O-])O
• InChI: InChI=1S/C24H21N7O7/c25-29-20(24(34)27-17-9-7-15(30(35)36)11-21(17)31(37)38)12-19-23(33)28-18-10-14(6-8-16(18)26-19)22(32)13-4-2-1-3-5-13/h1-11,30-31,35,37H,12,25H2,(H,27,34)(H,28,33)/b29-20+
• InChIKey: VQSCEPKTUVFNES-ZTKZIYFRSA-N
• XLogP: -0.54
• TPSA: 225.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.47
LogP ≤ 5	-0.54
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 4-[[(2E)-3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-2-hydrazinylidenepropanoyl]amino]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide?

The IUPAC name of 4-[[(2E)-3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-2-hydrazinylidenepropanoyl]amino]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide (CID 20835224) is 4-[[(2E)-3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-2-hydrazinylidenepropanoyl]amino]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide.

What is the SMILES notation for 4-[[(2E)-3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-2-hydrazinylidenepropanoyl]amino]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide?

The canonical SMILES for 4-[[(2E)-3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-2-hydrazinylidenepropanoyl]amino]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide is N/N=C(\Cc1nc2ccc(C(=O)c3ccccc3)cc2[nH]c1=O)C(=O)Nc1ccc([NH+]([O-])O)cc1[NH+]([O-])O.

What is the InChIKey of 4-[[(2E)-3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-2-hydrazinylidenepropanoyl]amino]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide?

The InChIKey is VQSCEPKTUVFNES-ZTKZIYFRSA-N. The full InChI is InChI=1S/C24H21N7O7/c25-29-20(24(34)27-17-9-7-15(30(35)36)11-21(17)31(37)38)12-19-23(33)28-18-10-14(6-8-16(18)26-19)22(32)13-4-2-1-3-5-13/h1-11,30-31,35,37H,12,25H2,(H,27,34)(H,28,33)/b29-20+.

What are the key properties of 4-[[(2E)-3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-2-hydrazinylidenepropanoyl]amino]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide?

4-[[(2E)-3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-2-hydrazinylidenepropanoyl]amino]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide has a molecular weight of 519.47 g/mol, XLogP of -0.54, 8 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2E)-3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-2-hydrazinylidenepropanoyl]amino]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide is sourced from PubChem (CID 20835224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).