benzyl-[(benzylamino)-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]phosphinic acid;hydrobromide

C23H22BrN4O6P — CID 45259282

About benzyl-[(benzylamino)-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]phosphinic acid;hydrobromide

benzyl-[(benzylamino)-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]phosphinic acid;hydrobromide (PubChem CID 45259282) has the molecular formula C23H22BrN4O6P and a molecular weight of 561.33 g/mol. Its IUPAC name is benzyl-[(benzylamino)-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]phosphinic acid;hydrobromide.

Molecular Properties

• Compound Name: benzyl-[(benzylamino)-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]phosphinic acid;hydrobromide
• PubChem CID: 45259282
• Molecular Formula: C23H22BrN4O6P
• Molecular Weight: 561.33 g/mol
• Exact Mass: 560.05
• IUPAC Name: benzyl-[(benzylamino)-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]phosphinic acid;hydrobromide
• SMILES: Br.O=c1[nH]c2cc([N+](=O)[O-])cc(C(NCc3ccccc3)P(=O)(O)Cc3ccccc3)c2[nH]c1=O
• InChI: InChI=1S/C23H21N4O6P.BrH/c28-21-22(29)26-20-18(11-17(27(30)31)12-19(20)25-21)23(24-13-15-7-3-1-4-8-15)34(32,33)14-16-9-5-2-6-10-16;/h1-12,23-24H,13-14H2,(H,25,28)(H,26,29)(H,32,33);1H
• InChIKey: NRUMCMSOKVFYJL-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 158.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.33
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl-[(benzylamino)-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]phosphinic acid;hydrobromide?

The IUPAC name of benzyl-[(benzylamino)-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]phosphinic acid;hydrobromide (CID 45259282) is benzyl-[(benzylamino)-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]phosphinic acid;hydrobromide.

What is the SMILES notation for benzyl-[(benzylamino)-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]phosphinic acid;hydrobromide?

The canonical SMILES for benzyl-[(benzylamino)-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]phosphinic acid;hydrobromide is Br.O=c1[nH]c2cc([N+](=O)[O-])cc(C(NCc3ccccc3)P(=O)(O)Cc3ccccc3)c2[nH]c1=O.

What is the InChIKey of benzyl-[(benzylamino)-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]phosphinic acid;hydrobromide?

The InChIKey is NRUMCMSOKVFYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N4O6P.BrH/c28-21-22(29)26-20-18(11-17(27(30)31)12-19(20)25-21)23(24-13-15-7-3-1-4-8-15)34(32,33)14-16-9-5-2-6-10-16;/h1-12,23-24H,13-14H2,(H,25,28)(H,26,29)(H,32,33);1H.

What are the key properties of benzyl-[(benzylamino)-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]phosphinic acid;hydrobromide?

benzyl-[(benzylamino)-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]phosphinic acid;hydrobromide has a molecular weight of 561.33 g/mol, XLogP of 3.96, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl-[(benzylamino)-(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]phosphinic acid;hydrobromide is sourced from PubChem (CID 45259282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).