N-hydroxy-2-[1-methoxy-1,2,4,5-tetraoxo-5-(2,4,5-trichloroanilino)pentan-3-yl]-3-oxo-4H-quinoxalin-6-amine oxide

C20H13Cl3N4O8 — CID 21142089

About N-hydroxy-2-[1-methoxy-1,2,4,5-tetraoxo-5-(2,4,5-trichloroanilino)pentan-3-yl]-3-oxo-4H-quinoxalin-6-amine oxide

N-hydroxy-2-[1-methoxy-1,2,4,5-tetraoxo-5-(2,4,5-trichloroanilino)pentan-3-yl]-3-oxo-4H-quinoxalin-6-amine oxide (PubChem CID 21142089) has the molecular formula C20H13Cl3N4O8 and a molecular weight of 543.70 g/mol. Its IUPAC name is N-hydroxy-2-[1-methoxy-1,2,4,5-tetraoxo-5-(2,4,5-trichloroanilino)pentan-3-yl]-3-oxo-4H-quinoxalin-6-amine oxide.

Molecular Properties

• Compound Name: N-hydroxy-2-[1-methoxy-1,2,4,5-tetraoxo-5-(2,4,5-trichloroanilino)pentan-3-yl]-3-oxo-4H-quinoxalin-6-amine oxide
• PubChem CID: 21142089
• Molecular Formula: C20H13Cl3N4O8
• Molecular Weight: 543.70 g/mol
• Exact Mass: 541.98
• IUPAC Name: N-hydroxy-2-[1-methoxy-1,2,4,5-tetraoxo-5-(2,4,5-trichloroanilino)pentan-3-yl]-3-oxo-4H-quinoxalin-6-amine oxide
• SMILES: COC(=O)C(=O)C(C(=O)C(=O)Nc1cc(Cl)c(Cl)cc1Cl)c1nc2ccc([NH+]([O-])O)cc2[nH]c1=O
• InChI: InChI=1S/C20H13Cl3N4O8/c1-35-20(32)17(29)14(16(28)19(31)25-12-6-9(22)8(21)5-10(12)23)15-18(30)26-13-4-7(27(33)34)2-3-11(13)24-15/h2-6,14,27,33H,1H3,(H,25,31)(H,26,30)
• InChIKey: VRAQYNVNGOSVCX-UHFFFAOYSA-N
• XLogP: 1.32
• TPSA: 183.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.70
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-hydroxy-2-[1-methoxy-1,2,4,5-tetraoxo-5-(2,4,5-trichloroanilino)pentan-3-yl]-3-oxo-4H-quinoxalin-6-amine oxide (CID 21142089) is N-hydroxy-2-[1-methoxy-1,2,4,5-tetraoxo-5-(2,4,5-trichloroanilino)pentan-3-yl]-3-oxo-4H-quinoxalin-6-amine oxide.

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

The canonical SMILES for N-hydroxy-2-[1-methoxy-1,2,4,5-tetraoxo-5-(2,4,5-trichloroanilino)pentan-3-yl]-3-oxo-4H-quinoxalin-6-amine oxide is COC(=O)C(=O)C(C(=O)C(=O)Nc1cc(Cl)c(Cl)cc1Cl)c1nc2ccc([NH+]([O-])O)cc2[nH]c1=O.

What is the InChIKey of N-hydroxy-2-[1-methoxy-1,2,4,5-tetraoxo-5-(2,4,5-trichloroanilino)pentan-3-yl]-3-oxo-4H-quinoxalin-6-amine oxide?

The InChIKey is VRAQYNVNGOSVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl3N4O8/c1-35-20(32)17(29)14(16(28)19(31)25-12-6-9(22)8(21)5-10(12)23)15-18(30)26-13-4-7(27(33)34)2-3-11(13)24-15/h2-6,14,27,33H,1H3,(H,25,31)(H,26,30).

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

N-hydroxy-2-[1-methoxy-1,2,4,5-tetraoxo-5-(2,4,5-trichloroanilino)pentan-3-yl]-3-oxo-4H-quinoxalin-6-amine oxide has a molecular weight of 543.70 g/mol, XLogP of 1.32, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-2-[1-methoxy-1,2,4,5-tetraoxo-5-(2,4,5-trichloroanilino)pentan-3-yl]-3-oxo-4H-quinoxalin-6-amine oxide is sourced from PubChem (CID 21142089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).