3-bromo-5-phenyl-4,5-dihydro-1,2-oxazole

C9H8BrNO — CID 13228169

IUPAC3-bromo-5-phenyl-4,5-dihydro-1,2-oxazole
SMILESBrC1=NOC(c2ccccc2)C1
InChIInChI=1S/C9H8BrNO/c10-9-6-8(12-11-9)7-4-2-1-3-5-7/h1-5,8H,6H2
InChIKeyLNXKJBBQEFYTQV-UHFFFAOYSA-N
MW226.07 g/mol
LogP2.86
Rot. Bonds1

About 3-bromo-5-phenyl-4,5-dihydro-1,2-oxazole

3-bromo-5-phenyl-4,5-dihydro-1,2-oxazole (PubChem CID 13228169) has the molecular formula C9H8BrNO and a molecular weight of 226.07 g/mol. Its IUPAC name is 3-bromo-5-phenyl-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name3-bromo-5-phenyl-4,5-dihydro-1,2-oxazole
PubChem CID13228169
Molecular FormulaC9H8BrNO
Molecular Weight226.07 g/mol
Exact Mass224.98
IUPAC Name3-bromo-5-phenyl-4,5-dihydro-1,2-oxazole
SMILESBrC1=NOC(c2ccccc2)C1
InChIInChI=1S/C9H8BrNO/c10-9-6-8(12-11-9)7-4-2-1-3-5-7/h1-5,8H,6H2
InChIKeyLNXKJBBQEFYTQV-UHFFFAOYSA-N
XLogP2.86
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.07
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Propanone, O-(phenylmethyl)oxime
CID 18803
Isoxazole, 3-chloro-4,5-dihydro-5-phenyl-
CID 337795
Isoxazole, 4,5-dihydro-3,5-diphenyl-
CID 98238
3-Benzyl-5-phenyl-4,5-dihydro-1,2-oxazole
CID 15470983
5-(Bromomethyl)-3-phenyl-4,5-dihydro-1,2-oxazole
CID 12384704
5-Phenyl-3-(3-phenylpropyl)-4,5-dihydro-1,2-oxazole
CID 15445647
5-Phenyl-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole
CID 44585631
3-(Chloromethyl)-5-phenyl-4,5-dihydro-1,2-oxazole
CID 11458249
5-Phenyl-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole;hydrochloride
CID 44585632
5-Phenyl-3-(3-phenylpropyl)-4,5-dihydro-1,2-oxazole;hydrochloride
CID 44585655
5-(2-Fluorophenyl)-4,5-dihydroisoxazole
CID 129838346
5-Phenylisoxazoline
CID 568817

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-phenyl-4,5-dihydro-1,2-oxazole?
The IUPAC name of 3-bromo-5-phenyl-4,5-dihydro-1,2-oxazole (CID 13228169) is 3-bromo-5-phenyl-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 3-bromo-5-phenyl-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 3-bromo-5-phenyl-4,5-dihydro-1,2-oxazole is BrC1=NOC(c2ccccc2)C1.
What is the InChIKey of 3-bromo-5-phenyl-4,5-dihydro-1,2-oxazole?
The InChIKey is LNXKJBBQEFYTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO/c10-9-6-8(12-11-9)7-4-2-1-3-5-7/h1-5,8H,6H2.
What are the key properties of 3-bromo-5-phenyl-4,5-dihydro-1,2-oxazole?
3-bromo-5-phenyl-4,5-dihydro-1,2-oxazole has a molecular weight of 226.07 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-phenyl-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 13228169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).