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

C24H17Br3N4O5 — CID 126292358

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

6-bromo-3-[[2,3-dibromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one (PubChem CID 126292358) has the molecular formula C24H17Br3N4O5 and a molecular weight of 681.14 g/mol. Its IUPAC name is 6-bromo-3-[[2,3-dibromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[2,3-dibromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
• PubChem CID: 126292358
• Molecular Formula: C24H17Br3N4O5
• Molecular Weight: 681.14 g/mol
• Exact Mass: 677.87
• IUPAC Name: 6-bromo-3-[[2,3-dibromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
• SMILES: COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1OCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C24H17Br3N4O5/c1-13-29-19-7-6-16(25)10-18(19)24(32)30(13)28-11-15-9-20(35-2)23(22(27)21(15)26)36-12-14-4-3-5-17(8-14)31(33)34/h3-11H,12H2,1-2H3
• InChIKey: ZEULOKSSQQEVSK-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 108.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.14
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 6-bromo-3-[[2,3-dibromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one (CID 126292358) is 6-bromo-3-[[2,3-dibromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one.

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

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

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

The InChIKey is ZEULOKSSQQEVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Br3N4O5/c1-13-29-19-7-6-16(25)10-18(19)24(32)30(13)28-11-15-9-20(35-2)23(22(27)21(15)26)36-12-14-4-3-5-17(8-14)31(33)34/h3-11H,12H2,1-2H3.

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

6-bromo-3-[[2,3-dibromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one has a molecular weight of 681.14 g/mol, XLogP of 6.37, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[2,3-dibromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one is sourced from PubChem (CID 126292358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).