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

C6H9NO2 — CID 10103181

IUPAC2,4,4-trimethyl-1,3-oxazol-5-one
SMILESCC1=NC(C)(C)C(=O)O1
InChIInChI=1S/C6H9NO2/c1-4-7-6(2,3)5(8)9-4/h1-3H3
InChIKeyNYRLMMBEFNFNAS-UHFFFAOYSA-N
MW127.14 g/mol
LogP0.74
Rot. Bonds

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

2,4,4-trimethyl-1,3-oxazol-5-one (PubChem CID 10103181) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is 2,4,4-trimethyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name2,4,4-trimethyl-1,3-oxazol-5-one
PubChem CID10103181
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name2,4,4-trimethyl-1,3-oxazol-5-one
SMILESCC1=NC(C)(C)C(=O)O1
InChIInChI=1S/C6H9NO2/c1-4-7-6(2,3)5(8)9-4/h1-3H3
InChIKeyNYRLMMBEFNFNAS-UHFFFAOYSA-N
XLogP0.74
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethyl-1,3-oxazol-5-one?
The IUPAC name of 2,4,4-trimethyl-1,3-oxazol-5-one (CID 10103181) is 2,4,4-trimethyl-1,3-oxazol-5-one.
What is the SMILES notation for 2,4,4-trimethyl-1,3-oxazol-5-one?
The canonical SMILES for 2,4,4-trimethyl-1,3-oxazol-5-one is CC1=NC(C)(C)C(=O)O1.
What is the InChIKey of 2,4,4-trimethyl-1,3-oxazol-5-one?
The InChIKey is NYRLMMBEFNFNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2/c1-4-7-6(2,3)5(8)9-4/h1-3H3.
What are the key properties of 2,4,4-trimethyl-1,3-oxazol-5-one?
2,4,4-trimethyl-1,3-oxazol-5-one has a molecular weight of 127.14 g/mol, XLogP of 0.74, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-1,3-oxazol-5-one is sourced from PubChem (CID 10103181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).