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

C17H13BrCl2N2O3 — CID 59407447

IUPAC3-[4-(bromomethyl)-3-nitrophenyl]-5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazole
SMILESCC1(c2cc(Cl)cc(Cl)c2)CC(c2ccc(CBr)c([N+](=O)[O-])c2)=NO1
InChIInChI=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
InChIKeyLEBPJTOVDFJMJT-UHFFFAOYSA-N
MW444.11 g/mol
LogP5.84
Rot. Bonds4

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 Name3-[4-(bromomethyl)-3-nitrophenyl]-5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazole
PubChem CID59407447
Molecular FormulaC17H13BrCl2N2O3
Molecular Weight444.11 g/mol
Exact Mass441.95
IUPAC Name3-[4-(bromomethyl)-3-nitrophenyl]-5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazole
SMILESCC1(c2cc(Cl)cc(Cl)c2)CC(c2ccc(CBr)c([N+](=O)[O-])c2)=NO1
InChIInChI=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
InChIKeyLEBPJTOVDFJMJT-UHFFFAOYSA-N
XLogP5.84
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.11
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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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).