1-(2-methyl-4,5-dihydro-1,3-oxazol-4-yl)ethanone

C6H9NO2 — CID 70280239

IUPAC1-(2-methyl-4,5-dihydro-1,3-oxazol-4-yl)ethanone
SMILESCC(=O)C1COC(C)=N1
InChIInChI=1S/C6H9NO2/c1-4(8)6-3-9-5(2)7-6/h6H,3H2,1-2H3
InChIKeyPTBMXFPTFKUHDM-UHFFFAOYSA-N
MW127.14 g/mol
LogP0.39
Rot. Bonds1

About 1-(2-methyl-4,5-dihydro-1,3-oxazol-4-yl)ethanone

1-(2-methyl-4,5-dihydro-1,3-oxazol-4-yl)ethanone (PubChem CID 70280239) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is 1-(2-methyl-4,5-dihydro-1,3-oxazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(2-methyl-4,5-dihydro-1,3-oxazol-4-yl)ethanone
PubChem CID70280239
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name1-(2-methyl-4,5-dihydro-1,3-oxazol-4-yl)ethanone
SMILESCC(=O)C1COC(C)=N1
InChIInChI=1S/C6H9NO2/c1-4(8)6-3-9-5(2)7-6/h6H,3H2,1-2H3
InChIKeyPTBMXFPTFKUHDM-UHFFFAOYSA-N
XLogP0.39
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-4,5-dihydro-1,3-oxazol-4-yl)ethanone?
The IUPAC name of 1-(2-methyl-4,5-dihydro-1,3-oxazol-4-yl)ethanone (CID 70280239) is 1-(2-methyl-4,5-dihydro-1,3-oxazol-4-yl)ethanone.
What is the SMILES notation for 1-(2-methyl-4,5-dihydro-1,3-oxazol-4-yl)ethanone?
The canonical SMILES for 1-(2-methyl-4,5-dihydro-1,3-oxazol-4-yl)ethanone is CC(=O)C1COC(C)=N1.
What is the InChIKey of 1-(2-methyl-4,5-dihydro-1,3-oxazol-4-yl)ethanone?
The InChIKey is PTBMXFPTFKUHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2/c1-4(8)6-3-9-5(2)7-6/h6H,3H2,1-2H3.
What are the key properties of 1-(2-methyl-4,5-dihydro-1,3-oxazol-4-yl)ethanone?
1-(2-methyl-4,5-dihydro-1,3-oxazol-4-yl)ethanone has a molecular weight of 127.14 g/mol, XLogP of 0.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-4,5-dihydro-1,3-oxazol-4-yl)ethanone is sourced from PubChem (CID 70280239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).