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

C7H9Br2NO2 — CID 87942772

IUPAC2-bromo-1-(2,4-dimethyl-1,3-oxazol-5-yl)ethanone;hydrobromide
SMILESBr.Cc1nc(C)c(C(=O)CBr)o1
InChIInChI=1S/C7H8BrNO2.BrH/c1-4-7(6(10)3-8)11-5(2)9-4;/h3H2,1-2H3;1H
InChIKeyUNRXWXCMGRMVES-UHFFFAOYSA-N
MW298.96 g/mol
LogP2.45
Rot. Bonds2

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

2-bromo-1-(2,4-dimethyl-1,3-oxazol-5-yl)ethanone;hydrobromide (PubChem CID 87942772) has the molecular formula C7H9Br2NO2 and a molecular weight of 298.96 g/mol. Its IUPAC name is 2-bromo-1-(2,4-dimethyl-1,3-oxazol-5-yl)ethanone;hydrobromide.

Molecular Properties

Compound Name2-bromo-1-(2,4-dimethyl-1,3-oxazol-5-yl)ethanone;hydrobromide
PubChem CID87942772
Molecular FormulaC7H9Br2NO2
Molecular Weight298.96 g/mol
Exact Mass296.90
IUPAC Name2-bromo-1-(2,4-dimethyl-1,3-oxazol-5-yl)ethanone;hydrobromide
SMILESBr.Cc1nc(C)c(C(=O)CBr)o1
InChIInChI=1S/C7H8BrNO2.BrH/c1-4-7(6(10)3-8)11-5(2)9-4;/h3H2,1-2H3;1H
InChIKeyUNRXWXCMGRMVES-UHFFFAOYSA-N
XLogP2.45
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.96
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-bromo-1-(2,4-dimethyl-1,3-oxazol-5-yl)ethanone;hydrobromide?
The IUPAC name of 2-bromo-1-(2,4-dimethyl-1,3-oxazol-5-yl)ethanone;hydrobromide (CID 87942772) is 2-bromo-1-(2,4-dimethyl-1,3-oxazol-5-yl)ethanone;hydrobromide.
What is the SMILES notation for 2-bromo-1-(2,4-dimethyl-1,3-oxazol-5-yl)ethanone;hydrobromide?
The canonical SMILES for 2-bromo-1-(2,4-dimethyl-1,3-oxazol-5-yl)ethanone;hydrobromide is Br.Cc1nc(C)c(C(=O)CBr)o1.
What is the InChIKey of 2-bromo-1-(2,4-dimethyl-1,3-oxazol-5-yl)ethanone;hydrobromide?
The InChIKey is UNRXWXCMGRMVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNO2.BrH/c1-4-7(6(10)3-8)11-5(2)9-4;/h3H2,1-2H3;1H.
What are the key properties of 2-bromo-1-(2,4-dimethyl-1,3-oxazol-5-yl)ethanone;hydrobromide?
2-bromo-1-(2,4-dimethyl-1,3-oxazol-5-yl)ethanone;hydrobromide has a molecular weight of 298.96 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2,4-dimethyl-1,3-oxazol-5-yl)ethanone;hydrobromide is sourced from PubChem (CID 87942772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).