6-bromo-3-[[5-bromo-3-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one

C22H14Br2N6O6 — CID 126287561

About 6-bromo-3-[[5-bromo-3-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one

6-bromo-3-[[5-bromo-3-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one (PubChem CID 126287561) has the molecular formula C22H14Br2N6O6 and a molecular weight of 618.20 g/mol. Its IUPAC name is 6-bromo-3-[[5-bromo-3-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[5-bromo-3-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one
• PubChem CID: 126287561
• Molecular Formula: C22H14Br2N6O6
• Molecular Weight: 618.20 g/mol
• Exact Mass: 615.93
• IUPAC Name: 6-bromo-3-[[5-bromo-3-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one
• SMILES: CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1Oc1ccc([N+](=O)[O-])cn1
• InChI: InChI=1S/C22H14Br2N6O6/c1-2-19-27-17-5-3-13(23)8-16(17)22(31)28(19)26-10-12-7-14(24)9-18(30(34)35)21(12)36-20-6-4-15(11-25-20)29(32)33/h3-11H,2H2,1H3
• InChIKey: MHWNHHCOZRLNIH-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 155.65 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.20
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-3-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[5-bromo-3-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one (CID 126287561) is 6-bromo-3-[[5-bromo-3-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one.

What is the SMILES notation for 6-bromo-3-[[5-bromo-3-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one?

The canonical SMILES for 6-bromo-3-[[5-bromo-3-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one is CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1Oc1ccc([N+](=O)[O-])cn1.

What is the InChIKey of 6-bromo-3-[[5-bromo-3-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one?

The InChIKey is MHWNHHCOZRLNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Br2N6O6/c1-2-19-27-17-5-3-13(23)8-16(17)22(31)28(19)26-10-12-7-14(24)9-18(30(34)35)21(12)36-20-6-4-15(11-25-20)29(32)33/h3-11H,2H2,1H3.

What are the key properties of 6-bromo-3-[[5-bromo-3-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one?

6-bromo-3-[[5-bromo-3-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one has a molecular weight of 618.20 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[5-bromo-3-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one is sourced from PubChem (CID 126287561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).