2-bromo-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone

C7H8BrNO2 — CID 88995965

IUPAC2-bromo-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
SMILESCc1noc(C)c1C(=O)CBr
InChIInChI=1S/C7H8BrNO2/c1-4-7(6(10)3-8)5(2)11-9-4/h3H2,1-2H3
InChIKeyJGIDYHKKMDVKKN-UHFFFAOYSA-N
MW218.05 g/mol
LogP1.87
Rot. Bonds2

About 2-bromo-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone

2-bromo-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone (PubChem CID 88995965) has the molecular formula C7H8BrNO2 and a molecular weight of 218.05 g/mol. Its IUPAC name is 2-bromo-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
PubChem CID88995965
Molecular FormulaC7H8BrNO2
Molecular Weight218.05 g/mol
Exact Mass216.97
IUPAC Name2-bromo-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
SMILESCc1noc(C)c1C(=O)CBr
InChIInChI=1S/C7H8BrNO2/c1-4-7(6(10)3-8)5(2)11-9-4/h3H2,1-2H3
InChIKeyJGIDYHKKMDVKKN-UHFFFAOYSA-N
XLogP1.87
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.05
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-Trimethylisoxazole
CID 25375
4-Bromo-3,5-dimethyl-1,2-oxazole
CID 318421
3,5-Dimethyl-4-Isoxazolecarbaldehyde
CID 289576
3,5-Dimethylisoxazole-4-carbonyl Chloride
CID 2736265
(3,5-Dimethyl-1,2-oxazol-4-yl)methyl selenocyanate
CID 134153821
Ethyl 5-(bromomethyl)-3-methyl-1,2-oxazole-4-carboxylate
CID 10014880
4-(Bromomethyl)-3,5-dimethyl-1,2-oxazole
CID 12793289
4-Bromo-5-(bromomethyl)-3-methylisoxazole
CID 13228134
O-(3,5-Dimethyl-isoxazol-4-ylmethyl)-hydroxylamine hydrochloride
CID 19974948
3-(Bromomethyl)-5-cyclopropyl-4-methyl-1,2-oxazole
CID 80463369
3-(Bromomethyl)-5-ethyl-4-methyl-1,2-oxazole
CID 80463425
3-(Bromomethyl)-4-ethyl-5-propyl-1,2-oxazole
CID 80463556

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone?
The IUPAC name of 2-bromo-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone (CID 88995965) is 2-bromo-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone?
The canonical SMILES for 2-bromo-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone is Cc1noc(C)c1C(=O)CBr.
What is the InChIKey of 2-bromo-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone?
The InChIKey is JGIDYHKKMDVKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNO2/c1-4-7(6(10)3-8)5(2)11-9-4/h3H2,1-2H3.
What are the key properties of 2-bromo-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone?
2-bromo-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone has a molecular weight of 218.05 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone is sourced from PubChem (CID 88995965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).