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

C24H18BrN5O7 — CID 126299078

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

6-bromo-3-[[3-methoxy-5-nitro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one (PubChem CID 126299078) has the molecular formula C24H18BrN5O7 and a molecular weight of 568.34 g/mol. Its IUPAC name is 6-bromo-3-[[3-methoxy-5-nitro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[3-methoxy-5-nitro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
• PubChem CID: 126299078
• Molecular Formula: C24H18BrN5O7
• Molecular Weight: 568.34 g/mol
• Exact Mass: 567.04
• IUPAC Name: 6-bromo-3-[[3-methoxy-5-nitro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
• SMILES: COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C24H18BrN5O7/c1-14-27-20-7-6-17(25)11-19(20)24(31)28(14)26-12-16-9-21(30(34)35)23(22(10-16)36-2)37-13-15-4-3-5-18(8-15)29(32)33/h3-12H,13H2,1-2H3
• InChIKey: VXOXEKCBVWUXFB-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 151.99 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.34
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-[[3-methoxy-5-nitro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[3-methoxy-5-nitro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one (CID 126299078) is 6-bromo-3-[[3-methoxy-5-nitro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one.

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

The canonical SMILES for 6-bromo-3-[[3-methoxy-5-nitro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one is COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCc1cccc([N+](=O)[O-])c1.

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

The InChIKey is VXOXEKCBVWUXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrN5O7/c1-14-27-20-7-6-17(25)11-19(20)24(31)28(14)26-12-16-9-21(30(34)35)23(22(10-16)36-2)37-13-15-4-3-5-18(8-15)29(32)33/h3-12H,13H2,1-2H3.

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

6-bromo-3-[[3-methoxy-5-nitro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one has a molecular weight of 568.34 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[3-methoxy-5-nitro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one is sourced from PubChem (CID 126299078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).