3-[4-(bromomethyl)-3-nitrophenyl]-5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazole

C17H13BrCl2N2O3 — CID 59407447

About 3-[4-(bromomethyl)-3-nitrophenyl]-5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazole

3-[4-(bromomethyl)-3-nitrophenyl]-5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazole (PubChem CID 59407447) has the molecular formula C17H13BrCl2N2O3 and a molecular weight of 444.11 g/mol. Its IUPAC name is 3-[4-(bromomethyl)-3-nitrophenyl]-5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazole.

Molecular Properties

• Compound Name: 3-[4-(bromomethyl)-3-nitrophenyl]-5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazole
• PubChem CID: 59407447
• Molecular Formula: C17H13BrCl2N2O3
• Molecular Weight: 444.11 g/mol
• Exact Mass: 441.95
• IUPAC Name: 3-[4-(bromomethyl)-3-nitrophenyl]-5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazole
• SMILES: CC1(c2cc(Cl)cc(Cl)c2)CC(c2ccc(CBr)c([N+](=O)[O-])c2)=NO1
• InChI: InChI=1S/C17H13BrCl2N2O3/c1-17(12-5-13(19)7-14(20)6-12)8-15(21-25-17)10-2-3-11(9-18)16(4-10)22(23)24/h2-7H,8-9H2,1H3
• InChIKey: LEBPJTOVDFJMJT-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 64.73 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.11
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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-(bromomethyl)-3-nitrophenyl]-5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazole?

The IUPAC name of 3-[4-(bromomethyl)-3-nitrophenyl]-5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazole (CID 59407447) is 3-[4-(bromomethyl)-3-nitrophenyl]-5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazole.

What is the SMILES notation for 3-[4-(bromomethyl)-3-nitrophenyl]-5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazole?

The canonical SMILES for 3-[4-(bromomethyl)-3-nitrophenyl]-5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazole is CC1(c2cc(Cl)cc(Cl)c2)CC(c2ccc(CBr)c([N+](=O)[O-])c2)=NO1.

What is the InChIKey of 3-[4-(bromomethyl)-3-nitrophenyl]-5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazole?

The InChIKey is LEBPJTOVDFJMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrCl2N2O3/c1-17(12-5-13(19)7-14(20)6-12)8-15(21-25-17)10-2-3-11(9-18)16(4-10)22(23)24/h2-7H,8-9H2,1H3.

What are the key properties of 3-[4-(bromomethyl)-3-nitrophenyl]-5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazole?

3-[4-(bromomethyl)-3-nitrophenyl]-5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazole has a molecular weight of 444.11 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(bromomethyl)-3-nitrophenyl]-5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazole is sourced from PubChem (CID 59407447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).