5-(bromomethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole

C12H14BrNO — CID 10539805

IUPAC5-(bromomethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole
SMILESBrCC1CC(CCc2ccccc2)=NO1
InChIInChI=1S/C12H14BrNO/c13-9-12-8-11(14-15-12)7-6-10-4-2-1-3-5-10/h1-5,12H,6-9H2
InChIKeyYYVPTNRDRQDWLE-UHFFFAOYSA-N
MW268.15 g/mol
LogP3.16
Rot. Bonds4

About 5-(bromomethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole

5-(bromomethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole (PubChem CID 10539805) has the molecular formula C12H14BrNO and a molecular weight of 268.15 g/mol. Its IUPAC name is 5-(bromomethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name5-(bromomethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole
PubChem CID10539805
Molecular FormulaC12H14BrNO
Molecular Weight268.15 g/mol
Exact Mass267.03
IUPAC Name5-(bromomethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole
SMILESBrCC1CC(CCc2ccccc2)=NO1
InChIInChI=1S/C12H14BrNO/c13-9-12-8-11(14-15-12)7-6-10-4-2-1-3-5-10/h1-5,12H,6-9H2
InChIKeyYYVPTNRDRQDWLE-UHFFFAOYSA-N
XLogP3.16
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.15
LogP ≤ 53.16
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 5-(bromomethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole?
The IUPAC name of 5-(bromomethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole (CID 10539805) is 5-(bromomethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 5-(bromomethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 5-(bromomethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole is BrCC1CC(CCc2ccccc2)=NO1.
What is the InChIKey of 5-(bromomethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole?
The InChIKey is YYVPTNRDRQDWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO/c13-9-12-8-11(14-15-12)7-6-10-4-2-1-3-5-10/h1-5,12H,6-9H2.
What are the key properties of 5-(bromomethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole?
5-(bromomethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole has a molecular weight of 268.15 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 10539805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).