3-(4-bromo-3-methylphenyl)-5-(chloromethyl)-4,5-dihydro-1,2-oxazole

C11H11BrClNO — CID 66481694

IUPAC3-(4-bromo-3-methylphenyl)-5-(chloromethyl)-4,5-dihydro-1,2-oxazole
SMILESCc1cc(C2=NOC(CCl)C2)ccc1Br
InChIInChI=1S/C11H11BrClNO/c1-7-4-8(2-3-10(7)12)11-5-9(6-13)15-14-11/h2-4,9H,5-6H2,1H3
InChIKeyDRIYHZPBPSFNIB-UHFFFAOYSA-N
MW288.57 g/mol
LogP3.49
Rot. Bonds2

About 3-(4-bromo-3-methylphenyl)-5-(chloromethyl)-4,5-dihydro-1,2-oxazole

3-(4-bromo-3-methylphenyl)-5-(chloromethyl)-4,5-dihydro-1,2-oxazole (PubChem CID 66481694) has the molecular formula C11H11BrClNO and a molecular weight of 288.57 g/mol. Its IUPAC name is 3-(4-bromo-3-methylphenyl)-5-(chloromethyl)-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name3-(4-bromo-3-methylphenyl)-5-(chloromethyl)-4,5-dihydro-1,2-oxazole
PubChem CID66481694
Molecular FormulaC11H11BrClNO
Molecular Weight288.57 g/mol
Exact Mass286.97
IUPAC Name3-(4-bromo-3-methylphenyl)-5-(chloromethyl)-4,5-dihydro-1,2-oxazole
SMILESCc1cc(C2=NOC(CCl)C2)ccc1Br
InChIInChI=1S/C11H11BrClNO/c1-7-4-8(2-3-10(7)12)11-5-9(6-13)15-14-11/h2-4,9H,5-6H2,1H3
InChIKeyDRIYHZPBPSFNIB-UHFFFAOYSA-N
XLogP3.49
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.57
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methylphenyl)-5-(chloromethyl)-4,5-dihydro-1,2-oxazole?
The IUPAC name of 3-(4-bromo-3-methylphenyl)-5-(chloromethyl)-4,5-dihydro-1,2-oxazole (CID 66481694) is 3-(4-bromo-3-methylphenyl)-5-(chloromethyl)-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 3-(4-bromo-3-methylphenyl)-5-(chloromethyl)-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 3-(4-bromo-3-methylphenyl)-5-(chloromethyl)-4,5-dihydro-1,2-oxazole is Cc1cc(C2=NOC(CCl)C2)ccc1Br.
What is the InChIKey of 3-(4-bromo-3-methylphenyl)-5-(chloromethyl)-4,5-dihydro-1,2-oxazole?
The InChIKey is DRIYHZPBPSFNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClNO/c1-7-4-8(2-3-10(7)12)11-5-9(6-13)15-14-11/h2-4,9H,5-6H2,1H3.
What are the key properties of 3-(4-bromo-3-methylphenyl)-5-(chloromethyl)-4,5-dihydro-1,2-oxazole?
3-(4-bromo-3-methylphenyl)-5-(chloromethyl)-4,5-dihydro-1,2-oxazole has a molecular weight of 288.57 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methylphenyl)-5-(chloromethyl)-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 66481694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).