6-bromo-3-[[5-chloro-3-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one

C24H17BrClN5O6 — CID 126303792

About 6-bromo-3-[[5-chloro-3-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one

6-bromo-3-[[5-chloro-3-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one (PubChem CID 126303792) has the molecular formula C24H17BrClN5O6 and a molecular weight of 586.79 g/mol. Its IUPAC name is 6-bromo-3-[[5-chloro-3-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[5-chloro-3-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one
• PubChem CID: 126303792
• Molecular Formula: C24H17BrClN5O6
• Molecular Weight: 586.79 g/mol
• Exact Mass: 585.01
• IUPAC Name: 6-bromo-3-[[5-chloro-3-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one
• SMILES: CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C24H17BrClN5O6/c1-2-22-28-20-7-6-16(25)10-19(20)24(32)29(22)27-12-15-9-17(26)11-21(31(35)36)23(15)37-13-14-4-3-5-18(8-14)30(33)34/h3-12H,2,13H2,1H3
• InChIKey: ULOVAGBOBJRACW-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 142.76 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.79
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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 6-bromo-3-[[5-chloro-3-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[5-chloro-3-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one (CID 126303792) is 6-bromo-3-[[5-chloro-3-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one.

What is the SMILES notation for 6-bromo-3-[[5-chloro-3-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one?

The canonical SMILES for 6-bromo-3-[[5-chloro-3-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one is CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCc1cccc([N+](=O)[O-])c1.

What is the InChIKey of 6-bromo-3-[[5-chloro-3-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one?

The InChIKey is ULOVAGBOBJRACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrClN5O6/c1-2-22-28-20-7-6-16(25)10-19(20)24(32)29(22)27-12-15-9-17(26)11-21(31(35)36)23(15)37-13-14-4-3-5-18(8-14)30(33)34/h3-12H,2,13H2,1H3.

What are the key properties of 6-bromo-3-[[5-chloro-3-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one?

6-bromo-3-[[5-chloro-3-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one has a molecular weight of 586.79 g/mol, XLogP of 5.65, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[5-chloro-3-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one is sourced from PubChem (CID 126303792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).