3-(4-bromophenyl)-2-(4-nitrophenyl)-1,2-dihydrobenzo[g]quinazolin-4-one

C24H16BrN3O3 — CID 10005101

About 3-(4-bromophenyl)-2-(4-nitrophenyl)-1,2-dihydrobenzo[g]quinazolin-4-one

3-(4-bromophenyl)-2-(4-nitrophenyl)-1,2-dihydrobenzo[g]quinazolin-4-one (PubChem CID 10005101) has the molecular formula C24H16BrN3O3 and a molecular weight of 474.31 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-(4-nitrophenyl)-1,2-dihydrobenzo[g]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-(4-bromophenyl)-2-(4-nitrophenyl)-1,2-dihydrobenzo[g]quinazolin-4-one
• PubChem CID: 10005101
• Molecular Formula: C24H16BrN3O3
• Molecular Weight: 474.31 g/mol
• Exact Mass: 473.04
• IUPAC Name: 3-(4-bromophenyl)-2-(4-nitrophenyl)-1,2-dihydrobenzo[g]quinazolin-4-one
• SMILES: O=C1c2cc3ccccc3cc2NC(c2ccc([N+](=O)[O-])cc2)N1c1ccc(Br)cc1
• InChI: InChI=1S/C24H16BrN3O3/c25-18-7-11-19(12-8-18)27-23(15-5-9-20(10-6-15)28(30)31)26-22-14-17-4-2-1-3-16(17)13-21(22)24(27)29/h1-14,23,26H
• InChIKey: AAHMRGRASIREJK-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 75.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.31
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-(4-bromophenyl)-2-(4-nitrophenyl)-1,2-dihydrobenzo[g]quinazolin-4-one?

The IUPAC name of 3-(4-bromophenyl)-2-(4-nitrophenyl)-1,2-dihydrobenzo[g]quinazolin-4-one (CID 10005101) is 3-(4-bromophenyl)-2-(4-nitrophenyl)-1,2-dihydrobenzo[g]quinazolin-4-one.

What is the SMILES notation for 3-(4-bromophenyl)-2-(4-nitrophenyl)-1,2-dihydrobenzo[g]quinazolin-4-one?

The canonical SMILES for 3-(4-bromophenyl)-2-(4-nitrophenyl)-1,2-dihydrobenzo[g]quinazolin-4-one is O=C1c2cc3ccccc3cc2NC(c2ccc([N+](=O)[O-])cc2)N1c1ccc(Br)cc1.

What is the InChIKey of 3-(4-bromophenyl)-2-(4-nitrophenyl)-1,2-dihydrobenzo[g]quinazolin-4-one?

The InChIKey is AAHMRGRASIREJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrN3O3/c25-18-7-11-19(12-8-18)27-23(15-5-9-20(10-6-15)28(30)31)26-22-14-17-4-2-1-3-16(17)13-21(22)24(27)29/h1-14,23,26H.

What are the key properties of 3-(4-bromophenyl)-2-(4-nitrophenyl)-1,2-dihydrobenzo[g]quinazolin-4-one?

3-(4-bromophenyl)-2-(4-nitrophenyl)-1,2-dihydrobenzo[g]quinazolin-4-one has a molecular weight of 474.31 g/mol, XLogP of 6.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromophenyl)-2-(4-nitrophenyl)-1,2-dihydrobenzo[g]quinazolin-4-one is sourced from PubChem (CID 10005101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).