3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-nitrophenyl]methylideneamino]-6-bromo-2-methylquinazolin-4-one

C24H16Br2N4O6 — CID 126314619

About 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-nitrophenyl]methylideneamino]-6-bromo-2-methylquinazolin-4-one

3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-nitrophenyl]methylideneamino]-6-bromo-2-methylquinazolin-4-one (PubChem CID 126314619) has the molecular formula C24H16Br2N4O6 and a molecular weight of 616.22 g/mol. Its IUPAC name is 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-nitrophenyl]methylideneamino]-6-bromo-2-methylquinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-nitrophenyl]methylideneamino]-6-bromo-2-methylquinazolin-4-one
• PubChem CID: 126314619
• Molecular Formula: C24H16Br2N4O6
• Molecular Weight: 616.22 g/mol
• Exact Mass: 613.94
• IUPAC Name: 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-nitrophenyl]methylideneamino]-6-bromo-2-methylquinazolin-4-one
• SMILES: Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCc2ccc3c(c2)OCO3)c([N+](=O)[O-])c1
• InChI: InChI=1S/C24H16Br2N4O6/c1-13-28-19-4-3-16(25)9-17(19)24(31)29(13)27-10-15-6-18(26)23(20(7-15)30(32)33)34-11-14-2-5-21-22(8-14)36-12-35-21/h2-10H,11-12H2,1H3
• InChIKey: XSBUZPMHHKVTTO-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 118.08 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.22
LogP ≤ 5	5.33
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 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-nitrophenyl]methylideneamino]-6-bromo-2-methylquinazolin-4-one?

The IUPAC name of 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-nitrophenyl]methylideneamino]-6-bromo-2-methylquinazolin-4-one (CID 126314619) is 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-nitrophenyl]methylideneamino]-6-bromo-2-methylquinazolin-4-one.

What is the SMILES notation for 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-nitrophenyl]methylideneamino]-6-bromo-2-methylquinazolin-4-one?

The canonical SMILES for 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-nitrophenyl]methylideneamino]-6-bromo-2-methylquinazolin-4-one is Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCc2ccc3c(c2)OCO3)c([N+](=O)[O-])c1.

What is the InChIKey of 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-nitrophenyl]methylideneamino]-6-bromo-2-methylquinazolin-4-one?

The InChIKey is XSBUZPMHHKVTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Br2N4O6/c1-13-28-19-4-3-16(25)9-17(19)24(31)29(13)27-10-15-6-18(26)23(20(7-15)30(32)33)34-11-14-2-5-21-22(8-14)36-12-35-21/h2-10H,11-12H2,1H3.

What are the key properties of 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-nitrophenyl]methylideneamino]-6-bromo-2-methylquinazolin-4-one?

3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-nitrophenyl]methylideneamino]-6-bromo-2-methylquinazolin-4-one has a molecular weight of 616.22 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-nitrophenyl]methylideneamino]-6-bromo-2-methylquinazolin-4-one is sourced from PubChem (CID 126314619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).