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

C22H14BrClN4O5 — CID 126361898

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

3-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione (PubChem CID 126361898) has the molecular formula C22H14BrClN4O5 and a molecular weight of 529.73 g/mol. Its IUPAC name is 3-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione.

Molecular Properties

• Compound Name: 3-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione
• PubChem CID: 126361898
• Molecular Formula: C22H14BrClN4O5
• Molecular Weight: 529.73 g/mol
• Exact Mass: 527.98
• IUPAC Name: 3-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione
• SMILES: O=c1[nH]c2ccccc2c(=O)n1N=Cc1cc(Br)c(OCc2ccccc2Cl)c([N+](=O)[O-])c1
• InChI: InChI=1S/C22H14BrClN4O5/c23-16-9-13(11-25-27-21(29)15-6-2-4-8-18(15)26-22(27)30)10-19(28(31)32)20(16)33-12-14-5-1-3-7-17(14)24/h1-11H,12H2,(H,26,30)
• InChIKey: HWFGILBLONBRAN-UHFFFAOYSA-N
• XLogP: 4.48
• 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	529.73
LogP ≤ 5	4.48
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-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione?

The IUPAC name of 3-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione (CID 126361898) is 3-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione.

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

The canonical SMILES for 3-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione is O=c1[nH]c2ccccc2c(=O)n1N=Cc1cc(Br)c(OCc2ccccc2Cl)c([N+](=O)[O-])c1.

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

The InChIKey is HWFGILBLONBRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrClN4O5/c23-16-9-13(11-25-27-21(29)15-6-2-4-8-18(15)26-22(27)30)10-19(28(31)32)20(16)33-12-14-5-1-3-7-17(14)24/h1-11H,12H2,(H,26,30).

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

3-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione has a molecular weight of 529.73 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 126361898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).