3-[[5-bromo-2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione

C23H17BrN4O5 — CID 126361284

About 3-[[5-bromo-2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione

3-[[5-bromo-2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione (PubChem CID 126361284) has the molecular formula C23H17BrN4O5 and a molecular weight of 509.32 g/mol. Its IUPAC name is 3-[[5-bromo-2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione.

Molecular Properties

• Compound Name: 3-[[5-bromo-2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione
• PubChem CID: 126361284
• Molecular Formula: C23H17BrN4O5
• Molecular Weight: 509.32 g/mol
• Exact Mass: 508.04
• IUPAC Name: 3-[[5-bromo-2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione
• SMILES: Cc1cccc(COc2c(C=Nn3c(=O)[nH]c4ccccc4c3=O)cc(Br)cc2[N+](=O)[O-])c1
• InChI: InChI=1S/C23H17BrN4O5/c1-14-5-4-6-15(9-14)13-33-21-16(10-17(24)11-20(21)28(31)32)12-25-27-22(29)18-7-2-3-8-19(18)26-23(27)30/h2-12H,13H2,1H3,(H,26,30)
• InChIKey: FTTJGJYAAFDNHI-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 119.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.32
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
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 3-[[5-bromo-2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione?

The IUPAC name of 3-[[5-bromo-2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione (CID 126361284) is 3-[[5-bromo-2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione.

What is the SMILES notation for 3-[[5-bromo-2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione?

The canonical SMILES for 3-[[5-bromo-2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione is Cc1cccc(COc2c(C=Nn3c(=O)[nH]c4ccccc4c3=O)cc(Br)cc2[N+](=O)[O-])c1.

What is the InChIKey of 3-[[5-bromo-2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione?

The InChIKey is FTTJGJYAAFDNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrN4O5/c1-14-5-4-6-15(9-14)13-33-21-16(10-17(24)11-20(21)28(31)32)12-25-27-22(29)18-7-2-3-8-19(18)26-23(27)30/h2-12H,13H2,1H3,(H,26,30).

What are the key properties of 3-[[5-bromo-2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione?

3-[[5-bromo-2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione has a molecular weight of 509.32 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-bromo-2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 126361284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).