6-bromo-3-[(5-bromo-3-nitro-2-prop-2-enoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one

C24H22Br2N4O4 — CID 126338822

About 6-bromo-3-[(5-bromo-3-nitro-2-prop-2-enoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one

6-bromo-3-[(5-bromo-3-nitro-2-prop-2-enoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one (PubChem CID 126338822) has the molecular formula C24H22Br2N4O4 and a molecular weight of 590.27 g/mol. Its IUPAC name is 6-bromo-3-[(5-bromo-3-nitro-2-prop-2-enoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[(5-bromo-3-nitro-2-prop-2-enoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
• PubChem CID: 126338822
• Molecular Formula: C24H22Br2N4O4
• Molecular Weight: 590.27 g/mol
• Exact Mass: 588.00
• IUPAC Name: 6-bromo-3-[(5-bromo-3-nitro-2-prop-2-enoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
• SMILES: C=CCOc1c(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc(Br)cc1[N+](=O)[O-]
• InChI: InChI=1S/C24H22Br2N4O4/c1-2-10-34-22-16(11-18(26)13-21(22)30(32)33)14-27-29-23(15-6-4-3-5-7-15)28-20-9-8-17(25)12-19(20)24(29)31/h2,8-9,11-15H,1,3-7,10H2
• InChIKey: HQHVENQFFDAHSW-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 99.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.27
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-prop-2-enoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[(5-bromo-3-nitro-2-prop-2-enoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one (CID 126338822) is 6-bromo-3-[(5-bromo-3-nitro-2-prop-2-enoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one.

What is the SMILES notation for 6-bromo-3-[(5-bromo-3-nitro-2-prop-2-enoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one?

The canonical SMILES for 6-bromo-3-[(5-bromo-3-nitro-2-prop-2-enoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one is C=CCOc1c(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc(Br)cc1[N+](=O)[O-].

What is the InChIKey of 6-bromo-3-[(5-bromo-3-nitro-2-prop-2-enoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one?

The InChIKey is HQHVENQFFDAHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Br2N4O4/c1-2-10-34-22-16(11-18(26)13-21(22)30(32)33)14-27-29-23(15-6-4-3-5-7-15)28-20-9-8-17(25)12-19(20)24(29)31/h2,8-9,11-15H,1,3-7,10H2.

What are the key properties of 6-bromo-3-[(5-bromo-3-nitro-2-prop-2-enoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one?

6-bromo-3-[(5-bromo-3-nitro-2-prop-2-enoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one has a molecular weight of 590.27 g/mol, XLogP of 6.32, 7 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-3-nitro-2-prop-2-enoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one is sourced from PubChem (CID 126338822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).