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

C5H8BrNO — CID 146290029

IUPAC4-bromo-3,5-dimethyl-4,5-dihydro-1,2-oxazole
SMILESCC1=NOC(C)C1Br
InChIInChI=1S/C5H8BrNO/c1-3-5(6)4(2)8-7-3/h4-5H,1-2H3
InChIKeyXOLIIDPZUNXSNQ-UHFFFAOYSA-N
MW178.03 g/mol
LogP1.54
Rot. Bonds

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

4-bromo-3,5-dimethyl-4,5-dihydro-1,2-oxazole (PubChem CID 146290029) has the molecular formula C5H8BrNO and a molecular weight of 178.03 g/mol. Its IUPAC name is 4-bromo-3,5-dimethyl-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name4-bromo-3,5-dimethyl-4,5-dihydro-1,2-oxazole
PubChem CID146290029
Molecular FormulaC5H8BrNO
Molecular Weight178.03 g/mol
Exact Mass176.98
IUPAC Name4-bromo-3,5-dimethyl-4,5-dihydro-1,2-oxazole
SMILESCC1=NOC(C)C1Br
InChIInChI=1S/C5H8BrNO/c1-3-5(6)4(2)8-7-3/h4-5H,1-2H3
InChIKeyXOLIIDPZUNXSNQ-UHFFFAOYSA-N
XLogP1.54
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.03
LogP ≤ 51.54
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 4-bromo-3,5-dimethyl-4,5-dihydro-1,2-oxazole?
The IUPAC name of 4-bromo-3,5-dimethyl-4,5-dihydro-1,2-oxazole (CID 146290029) is 4-bromo-3,5-dimethyl-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 4-bromo-3,5-dimethyl-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 4-bromo-3,5-dimethyl-4,5-dihydro-1,2-oxazole is CC1=NOC(C)C1Br.
What is the InChIKey of 4-bromo-3,5-dimethyl-4,5-dihydro-1,2-oxazole?
The InChIKey is XOLIIDPZUNXSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BrNO/c1-3-5(6)4(2)8-7-3/h4-5H,1-2H3.
What are the key properties of 4-bromo-3,5-dimethyl-4,5-dihydro-1,2-oxazole?
4-bromo-3,5-dimethyl-4,5-dihydro-1,2-oxazole has a molecular weight of 178.03 g/mol, XLogP of 1.54, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3,5-dimethyl-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 146290029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).