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

C6H9NO2 — CID 534990

IUPAC3,4,4-trimethyl-1,2-oxazol-5-one
SMILESCC1=NOC(=O)C1(C)C
InChIInChI=1S/C6H9NO2/c1-4-6(2,3)5(8)9-7-4/h1-3H3
InChIKeyWLXWANANAQCMMM-UHFFFAOYSA-N
MW127.14 g/mol
LogP0.95
Rot. Bonds

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

3,4,4-trimethyl-1,2-oxazol-5-one (PubChem CID 534990) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is 3,4,4-trimethyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name3,4,4-trimethyl-1,2-oxazol-5-one
PubChem CID534990
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name3,4,4-trimethyl-1,2-oxazol-5-one
SMILESCC1=NOC(=O)C1(C)C
InChIInChI=1S/C6H9NO2/c1-4-6(2,3)5(8)9-7-4/h1-3H3
InChIKeyWLXWANANAQCMMM-UHFFFAOYSA-N
XLogP0.95
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 ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Related Compounds

3,4-Dimethyl-4,5-dihydro-1,2-oxazol-5-one
CID 544116
3-methylisoxazol-5(4H)-one
CID 535031
(r,s)-3,4-Dimethyl-4h-isoxazol-5-one
CID 642444
7-Methyl-5-oxa-6-azaspiro(2.4)hept-6-en-4-one
CID 276688
(3Z)-4-fluoro-3-hydroxyimino-2,2-dimethylbutanoic acid
CID 22769342
3-Tert-butyl-4,5-dihydro-1,2-oxazol-5-one
CID 4669289
(2Z)-2-hydroxyimino-3,3-dimethylbutanoic acid
CID 15337895
2-(Hydroxyimino)-3,3-dimethylbutanoic acid
CID 71381629
Methyl 2-(hydroxyimino)-3,3-dimethylbutanoate
CID 71394465
ethane;3-methyl-4H-1,2-oxazol-5-one
CID 145656477
3-Tert-butyl-4,4-dimethyl-1,2-oxazol-5-one
CID 164091639
[(Z)-3,3-dimethylbutan-2-ylideneamino] 2-methylpropanoate
CID 166590787

Frequently Asked Questions

What is the IUPAC name of 3,4,4-trimethyl-1,2-oxazol-5-one?
The IUPAC name of 3,4,4-trimethyl-1,2-oxazol-5-one (CID 534990) is 3,4,4-trimethyl-1,2-oxazol-5-one.
What is the SMILES notation for 3,4,4-trimethyl-1,2-oxazol-5-one?
The canonical SMILES for 3,4,4-trimethyl-1,2-oxazol-5-one is CC1=NOC(=O)C1(C)C.
What is the InChIKey of 3,4,4-trimethyl-1,2-oxazol-5-one?
The InChIKey is WLXWANANAQCMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2/c1-4-6(2,3)5(8)9-7-4/h1-3H3.
What are the key properties of 3,4,4-trimethyl-1,2-oxazol-5-one?
3,4,4-trimethyl-1,2-oxazol-5-one has a molecular weight of 127.14 g/mol, XLogP of 0.95, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trimethyl-1,2-oxazol-5-one is sourced from PubChem (CID 534990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).