3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-1-[5-[hydroxy(oxido)amino]-2-nitroanilino]-5-methoxy-4,5-dioxopent-1-en-2-olate

C27H19N5O11-2 — CID 135720564

About 3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-1-[5-[hydroxy(oxido)amino]-2-nitroanilino]-5-methoxy-4,5-dioxopent-1-en-2-olate

3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-1-[5-[hydroxy(oxido)amino]-2-nitroanilino]-5-methoxy-4,5-dioxopent-1-en-2-olate (PubChem CID 135720564) has the molecular formula C27H19N5O11-2 and a molecular weight of 589.47 g/mol. Its IUPAC name is 3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-1-[5-[hydroxy(oxido)amino]-2-nitroanilino]-5-methoxy-4,5-dioxopent-1-en-2-olate.

Molecular Properties

• Compound Name: 3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-1-[5-[hydroxy(oxido)amino]-2-nitroanilino]-5-methoxy-4,5-dioxopent-1-en-2-olate
• PubChem CID: 135720564
• Molecular Formula: C27H19N5O11-2
• Molecular Weight: 589.47 g/mol
• Exact Mass: 589.11
• IUPAC Name: 3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-1-[5-[hydroxy(oxido)amino]-2-nitroanilino]-5-methoxy-4,5-dioxopent-1-en-2-olate
• SMILES: COC(=O)C(=O)C(C([O-])=C(O)Nc1cc(N([O-])O)ccc1[N+](=O)[O-])c1nc2ccc(C(=O)c3ccccc3)cc2[nH]c1=O
• InChI: InChI=1S/C27H20N5O11/c1-43-27(38)24(35)20(23(34)26(37)30-18-12-15(31(39)40)8-10-19(18)32(41)42)21-25(36)29-17-11-14(7-9-16(17)28-21)22(33)13-5-3-2-4-6-13/h2-12,20,30,34,37,39H,1H3,(H,29,36)/q-1/p-1
• InChIKey: XWMJEVWURFQLEU-UHFFFAOYSA-M
• XLogP: 1.78
• TPSA: 251.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.47
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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 3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-1-[5-[hydroxy(oxido)amino]-2-nitroanilino]-5-methoxy-4,5-dioxopent-1-en-2-olate?

The IUPAC name of 3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-1-[5-[hydroxy(oxido)amino]-2-nitroanilino]-5-methoxy-4,5-dioxopent-1-en-2-olate (CID 135720564) is 3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-1-[5-[hydroxy(oxido)amino]-2-nitroanilino]-5-methoxy-4,5-dioxopent-1-en-2-olate.

What is the SMILES notation for 3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-1-[5-[hydroxy(oxido)amino]-2-nitroanilino]-5-methoxy-4,5-dioxopent-1-en-2-olate?

The canonical SMILES for 3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-1-[5-[hydroxy(oxido)amino]-2-nitroanilino]-5-methoxy-4,5-dioxopent-1-en-2-olate is COC(=O)C(=O)C(C([O-])=C(O)Nc1cc(N([O-])O)ccc1[N+](=O)[O-])c1nc2ccc(C(=O)c3ccccc3)cc2[nH]c1=O.

What is the InChIKey of 3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-1-[5-[hydroxy(oxido)amino]-2-nitroanilino]-5-methoxy-4,5-dioxopent-1-en-2-olate?

The InChIKey is XWMJEVWURFQLEU-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H20N5O11/c1-43-27(38)24(35)20(23(34)26(37)30-18-12-15(31(39)40)8-10-19(18)32(41)42)21-25(36)29-17-11-14(7-9-16(17)28-21)22(33)13-5-3-2-4-6-13/h2-12,20,30,34,37,39H,1H3,(H,29,36)/q-1/p-1.

What are the key properties of 3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-1-[5-[hydroxy(oxido)amino]-2-nitroanilino]-5-methoxy-4,5-dioxopent-1-en-2-olate?

3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-1-[5-[hydroxy(oxido)amino]-2-nitroanilino]-5-methoxy-4,5-dioxopent-1-en-2-olate has a molecular weight of 589.47 g/mol, XLogP of 1.78, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-1-[5-[hydroxy(oxido)amino]-2-nitroanilino]-5-methoxy-4,5-dioxopent-1-en-2-olate is sourced from PubChem (CID 135720564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).