4,5,5-trimethyl-1,3-oxazol-2-one

C6H9NO2 — CID 70309540

IUPAC4,5,5-trimethyl-1,3-oxazol-2-one
SMILESCC1=NC(=O)OC1(C)C
InChIInChI=1S/C6H9NO2/c1-4-6(2,3)9-5(8)7-4/h1-3H3
InChIKeySSIDRWPMRJDTRJ-UHFFFAOYSA-N
MW127.14 g/mol
LogP1.38
Rot. Bonds

About 4,5,5-trimethyl-1,3-oxazol-2-one

4,5,5-trimethyl-1,3-oxazol-2-one (PubChem CID 70309540) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is 4,5,5-trimethyl-1,3-oxazol-2-one.

Molecular Properties

Compound Name4,5,5-trimethyl-1,3-oxazol-2-one
PubChem CID70309540
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name4,5,5-trimethyl-1,3-oxazol-2-one
SMILESCC1=NC(=O)OC1(C)C
InChIInChI=1S/C6H9NO2/c1-4-6(2,3)9-5(8)7-4/h1-3H3
InChIKeySSIDRWPMRJDTRJ-UHFFFAOYSA-N
XLogP1.38
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,4,5,5-Tetramethyl-1,3-oxazol-3-ium-2-one
CID 21353418
tert-butyl N-propan-2-ylidenecarbamate
CID 57263954
4-propan-2-yl-5H-1,3-oxazol-2-one
CID 58573671
4-Ethyl-5,5-dimethyl-1,3-oxazol-2-one
CID 68251428
tert-butyl N-butan-2-ylidenecarbamate
CID 123954280
tert-butyl N-cyclopentylidenecarbamate
CID 143181041

Frequently Asked Questions

What is the IUPAC name of 4,5,5-trimethyl-1,3-oxazol-2-one?
The IUPAC name of 4,5,5-trimethyl-1,3-oxazol-2-one (CID 70309540) is 4,5,5-trimethyl-1,3-oxazol-2-one.
What is the SMILES notation for 4,5,5-trimethyl-1,3-oxazol-2-one?
The canonical SMILES for 4,5,5-trimethyl-1,3-oxazol-2-one is CC1=NC(=O)OC1(C)C.
What is the InChIKey of 4,5,5-trimethyl-1,3-oxazol-2-one?
The InChIKey is SSIDRWPMRJDTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2/c1-4-6(2,3)9-5(8)7-4/h1-3H3.
What are the key properties of 4,5,5-trimethyl-1,3-oxazol-2-one?
4,5,5-trimethyl-1,3-oxazol-2-one has a molecular weight of 127.14 g/mol, XLogP of 1.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5-trimethyl-1,3-oxazol-2-one is sourced from PubChem (CID 70309540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).