7-benzyl-2-(5-nitrofuran-2-yl)-1-nonyl-5H-imidazo[4,5-g]quinoxalin-6-one

C29H31N5O4 — CID 72949040

About 7-benzyl-2-(5-nitrofuran-2-yl)-1-nonyl-5H-imidazo[4,5-g]quinoxalin-6-one

7-benzyl-2-(5-nitrofuran-2-yl)-1-nonyl-5H-imidazo[4,5-g]quinoxalin-6-one (PubChem CID 72949040) has the molecular formula C29H31N5O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is 7-benzyl-2-(5-nitrofuran-2-yl)-1-nonyl-5H-imidazo[4,5-g]quinoxalin-6-one.

Molecular Properties

• Compound Name: 7-benzyl-2-(5-nitrofuran-2-yl)-1-nonyl-5H-imidazo[4,5-g]quinoxalin-6-one
• PubChem CID: 72949040
• Molecular Formula: C29H31N5O4
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.24
• IUPAC Name: 7-benzyl-2-(5-nitrofuran-2-yl)-1-nonyl-5H-imidazo[4,5-g]quinoxalin-6-one
• SMILES: CCCCCCCCCn1c(-c2ccc([N+](=O)[O-])o2)nc2cc3[nH]c(=O)c(Cc4ccccc4)nc3cc21
• InChI: InChI=1S/C29H31N5O4/c1-2-3-4-5-6-7-11-16-33-25-19-22-21(32-29(35)24(30-22)17-20-12-9-8-10-13-20)18-23(25)31-28(33)26-14-15-27(38-26)34(36)37/h8-10,12-15,18-19H,2-7,11,16-17H2,1H3,(H,32,35)
• InChIKey: CPEUEBRUBDLYPP-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 119.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 7-benzyl-2-(5-nitrofuran-2-yl)-1-nonyl-5H-imidazo[4,5-g]quinoxalin-6-one?

The IUPAC name of 7-benzyl-2-(5-nitrofuran-2-yl)-1-nonyl-5H-imidazo[4,5-g]quinoxalin-6-one (CID 72949040) is 7-benzyl-2-(5-nitrofuran-2-yl)-1-nonyl-5H-imidazo[4,5-g]quinoxalin-6-one.

What is the SMILES notation for 7-benzyl-2-(5-nitrofuran-2-yl)-1-nonyl-5H-imidazo[4,5-g]quinoxalin-6-one?

The canonical SMILES for 7-benzyl-2-(5-nitrofuran-2-yl)-1-nonyl-5H-imidazo[4,5-g]quinoxalin-6-one is CCCCCCCCCn1c(-c2ccc([N+](=O)[O-])o2)nc2cc3[nH]c(=O)c(Cc4ccccc4)nc3cc21.

What is the InChIKey of 7-benzyl-2-(5-nitrofuran-2-yl)-1-nonyl-5H-imidazo[4,5-g]quinoxalin-6-one?

The InChIKey is CPEUEBRUBDLYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O4/c1-2-3-4-5-6-7-11-16-33-25-19-22-21(32-29(35)24(30-22)17-20-12-9-8-10-13-20)18-23(25)31-28(33)26-14-15-27(38-26)34(36)37/h8-10,12-15,18-19H,2-7,11,16-17H2,1H3,(H,32,35).

What are the key properties of 7-benzyl-2-(5-nitrofuran-2-yl)-1-nonyl-5H-imidazo[4,5-g]quinoxalin-6-one?

7-benzyl-2-(5-nitrofuran-2-yl)-1-nonyl-5H-imidazo[4,5-g]quinoxalin-6-one has a molecular weight of 513.60 g/mol, XLogP of 6.78, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-benzyl-2-(5-nitrofuran-2-yl)-1-nonyl-5H-imidazo[4,5-g]quinoxalin-6-one is sourced from PubChem (CID 72949040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).