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

C23H15Br2ClN4O4 — CID 126291728

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

6-bromo-3-[[5-bromo-2-[(2-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one (PubChem CID 126291728) has the molecular formula C23H15Br2ClN4O4 and a molecular weight of 606.66 g/mol. Its IUPAC name is 6-bromo-3-[[5-bromo-2-[(2-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[5-bromo-2-[(2-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one
• PubChem CID: 126291728
• Molecular Formula: C23H15Br2ClN4O4
• Molecular Weight: 606.66 g/mol
• Exact Mass: 603.91
• IUPAC Name: 6-bromo-3-[[5-bromo-2-[(2-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one
• SMILES: Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCc1ccccc1Cl
• InChI: InChI=1S/C23H15Br2ClN4O4/c1-13-28-20-7-6-16(24)9-18(20)23(31)29(13)27-11-15-8-17(25)10-21(30(32)33)22(15)34-12-14-4-2-3-5-19(14)26/h2-11H,12H2,1H3
• InChIKey: XPUSTFUGNXKHDS-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 99.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.66
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-bromo-2-[(2-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[5-bromo-2-[(2-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one (CID 126291728) is 6-bromo-3-[[5-bromo-2-[(2-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one.

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

The canonical SMILES for 6-bromo-3-[[5-bromo-2-[(2-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one is Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCc1ccccc1Cl.

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

The InChIKey is XPUSTFUGNXKHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Br2ClN4O4/c1-13-28-20-7-6-16(24)9-18(20)23(31)29(13)27-11-15-8-17(25)10-21(30(32)33)22(15)34-12-14-4-2-3-5-19(14)26/h2-11H,12H2,1H3.

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

6-bromo-3-[[5-bromo-2-[(2-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one has a molecular weight of 606.66 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[5-bromo-2-[(2-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one is sourced from PubChem (CID 126291728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).