3-bromo-5-propan-2-yl-4,5-dihydro-1,2-oxazole;ethane

C8H16BrNO — CID 162749116

IUPAC3-bromo-5-propan-2-yl-4,5-dihydro-1,2-oxazole;ethane
SMILESCC.CC(C)C1CC(Br)=NO1
InChIInChI=1S/C6H10BrNO.C2H6/c1-4(2)5-3-6(7)8-9-5;1-2/h4-5H,3H2,1-2H3;1-2H3
InChIKeyOHFMOXXIXGVXDJ-UHFFFAOYSA-N
MW222.13 g/mol
LogP3.17
Rot. Bonds1

About 3-bromo-5-propan-2-yl-4,5-dihydro-1,2-oxazole;ethane

3-bromo-5-propan-2-yl-4,5-dihydro-1,2-oxazole;ethane (PubChem CID 162749116) has the molecular formula C8H16BrNO and a molecular weight of 222.13 g/mol. Its IUPAC name is 3-bromo-5-propan-2-yl-4,5-dihydro-1,2-oxazole;ethane.

Molecular Properties

Compound Name3-bromo-5-propan-2-yl-4,5-dihydro-1,2-oxazole;ethane
PubChem CID162749116
Molecular FormulaC8H16BrNO
Molecular Weight222.13 g/mol
Exact Mass221.04
IUPAC Name3-bromo-5-propan-2-yl-4,5-dihydro-1,2-oxazole;ethane
SMILESCC.CC(C)C1CC(Br)=NO1
InChIInChI=1S/C6H10BrNO.C2H6/c1-4(2)5-3-6(7)8-9-5;1-2/h4-5H,3H2,1-2H3;1-2H3
InChIKeyOHFMOXXIXGVXDJ-UHFFFAOYSA-N
XLogP3.17
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.13
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-Bromo-5-tert-butyl-4,5-dihydroisoxazole
CID 14640013
3-Bromo-5-propan-2-yl-4,5-dihydro-1,2-oxazole
CID 105445620
3-bromo-5-methyl-5-propan-2-yl-4H-1,2-oxazole;ethane
CID 155732712
(5R)-3-bromo-5-propan-2-yl-4,5-dihydro-1,2-oxazole
CID 163393535
(5S)-3-bromo-5-propan-2-yl-4,5-dihydro-1,2-oxazole
CID 163393570
3-bromo-5,5-di(propan-2-yl)-4H-1,2-oxazole
CID 177955591
(5S)-3-bromo-5-tert-butyl-4,5-dihydro-1,2-oxazole
CID 37819239
(5R)-3-bromo-5-tert-butyl-4,5-dihydro-1,2-oxazole
CID 37819243
3-Bromo-5-(2-methylpropyl)-4,5-dihydro-1,2-oxazole
CID 105458315

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-propan-2-yl-4,5-dihydro-1,2-oxazole;ethane?
The IUPAC name of 3-bromo-5-propan-2-yl-4,5-dihydro-1,2-oxazole;ethane (CID 162749116) is 3-bromo-5-propan-2-yl-4,5-dihydro-1,2-oxazole;ethane.
What is the SMILES notation for 3-bromo-5-propan-2-yl-4,5-dihydro-1,2-oxazole;ethane?
The canonical SMILES for 3-bromo-5-propan-2-yl-4,5-dihydro-1,2-oxazole;ethane is CC.CC(C)C1CC(Br)=NO1.
What is the InChIKey of 3-bromo-5-propan-2-yl-4,5-dihydro-1,2-oxazole;ethane?
The InChIKey is OHFMOXXIXGVXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10BrNO.C2H6/c1-4(2)5-3-6(7)8-9-5;1-2/h4-5H,3H2,1-2H3;1-2H3.
What are the key properties of 3-bromo-5-propan-2-yl-4,5-dihydro-1,2-oxazole;ethane?
3-bromo-5-propan-2-yl-4,5-dihydro-1,2-oxazole;ethane has a molecular weight of 222.13 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-propan-2-yl-4,5-dihydro-1,2-oxazole;ethane is sourced from PubChem (CID 162749116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).