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

C9H18BrNO — CID 155732712

IUPAC3-bromo-5-methyl-5-propan-2-yl-4H-1,2-oxazole;ethane
SMILESCC.CC(C)C1(C)CC(Br)=NO1
InChIInChI=1S/C7H12BrNO.C2H6/c1-5(2)7(3)4-6(8)9-10-7;1-2/h5H,4H2,1-3H3;1-2H3
InChIKeyQMEJYAQBFCJAEB-UHFFFAOYSA-N
MW236.15 g/mol
LogP3.56
Rot. Bonds1

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

3-bromo-5-methyl-5-propan-2-yl-4H-1,2-oxazole;ethane (PubChem CID 155732712) has the molecular formula C9H18BrNO and a molecular weight of 236.15 g/mol. Its IUPAC name is 3-bromo-5-methyl-5-propan-2-yl-4H-1,2-oxazole;ethane.

Molecular Properties

Compound Name3-bromo-5-methyl-5-propan-2-yl-4H-1,2-oxazole;ethane
PubChem CID155732712
Molecular FormulaC9H18BrNO
Molecular Weight236.15 g/mol
Exact Mass235.06
IUPAC Name3-bromo-5-methyl-5-propan-2-yl-4H-1,2-oxazole;ethane
SMILESCC.CC(C)C1(C)CC(Br)=NO1
InChIInChI=1S/C7H12BrNO.C2H6/c1-5(2)7(3)4-6(8)9-10-7;1-2/h5H,4H2,1-3H3;1-2H3
InChIKeyQMEJYAQBFCJAEB-UHFFFAOYSA-N
XLogP3.56
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.15
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-5-ethyl-5-methyl-4H-1,2-oxazole
CID 142613955
3-bromo-5,5-diethyl-4H-1,2-oxazole
CID 142613956
3-bromo-5-methyl-5-propan-2-yl-4H-1,2-oxazole
CID 155353377
3-Bromo-5-propan-2-yl-4,5-dihydro-1,2-oxazole;ethane
CID 162749116
3-bromo-5,5-di(propan-2-yl)-4H-1,2-oxazole
CID 177955591

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methyl-5-propan-2-yl-4H-1,2-oxazole;ethane?
The IUPAC name of 3-bromo-5-methyl-5-propan-2-yl-4H-1,2-oxazole;ethane (CID 155732712) is 3-bromo-5-methyl-5-propan-2-yl-4H-1,2-oxazole;ethane.
What is the SMILES notation for 3-bromo-5-methyl-5-propan-2-yl-4H-1,2-oxazole;ethane?
The canonical SMILES for 3-bromo-5-methyl-5-propan-2-yl-4H-1,2-oxazole;ethane is CC.CC(C)C1(C)CC(Br)=NO1.
What is the InChIKey of 3-bromo-5-methyl-5-propan-2-yl-4H-1,2-oxazole;ethane?
The InChIKey is QMEJYAQBFCJAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrNO.C2H6/c1-5(2)7(3)4-6(8)9-10-7;1-2/h5H,4H2,1-3H3;1-2H3.
What are the key properties of 3-bromo-5-methyl-5-propan-2-yl-4H-1,2-oxazole;ethane?
3-bromo-5-methyl-5-propan-2-yl-4H-1,2-oxazole;ethane has a molecular weight of 236.15 g/mol, XLogP of 3.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methyl-5-propan-2-yl-4H-1,2-oxazole;ethane is sourced from PubChem (CID 155732712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).