3-methyl-4H-1,2-oxazol-5-one

C4H5NO2 — CID 535031

IUPAC3-methyl-4H-1,2-oxazol-5-one
SMILESCC1=NOC(=O)C1
InChIInChI=1S/C4H5NO2/c1-3-2-4(6)7-5-3/h2H2,1H3
InChIKeyPYUQCOIVVOLGJK-UHFFFAOYSA-N
MW99.09 g/mol
LogP0.31
Rot. Bonds

About 3-methyl-4H-1,2-oxazol-5-one

3-methyl-4H-1,2-oxazol-5-one (PubChem CID 535031) has the molecular formula C4H5NO2 and a molecular weight of 99.09 g/mol. Its IUPAC name is 3-methyl-4H-1,2-oxazol-5-one.

Molecular Properties

Compound Name3-methyl-4H-1,2-oxazol-5-one
PubChem CID535031
Molecular FormulaC4H5NO2
Molecular Weight99.09 g/mol
Exact Mass99.03
IUPAC Name3-methyl-4H-1,2-oxazol-5-one
SMILESCC1=NOC(=O)C1
InChIInChI=1S/C4H5NO2/c1-3-2-4(6)7-5-3/h2H2,1H3
InChIKeyPYUQCOIVVOLGJK-UHFFFAOYSA-N
XLogP0.31
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.09
LogP ≤ 50.31
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
(r,s)-3,4-Dimethyl-4h-isoxazol-5-one
CID 642444
Butanoic acid, 2-(hydroxyimino)-
CID 6844451
2-Propanone, O-(1-oxobutyl)oxime
CID 14828944
Acetoacetic acid oxime
CID 76218883
methyl (2Z)-2-methoxyiminobutanoate
CID 6382113
3,4,4-Trimethyl-isoxazol-5(4H)-one
CID 534990
[(Z)-butan-2-ylideneamino] butanoate
CID 124647313
cyclopentanone O-butanoyloxime
CID 129750819
Methyl 2-methoxyiminobutanoate
CID 343163
methyl (2E)-2-methoxyiminobutanoate
CID 5385099
(2Z)-2-(hydroxyimino)butanoic acid
CID 6418364

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4H-1,2-oxazol-5-one?
The IUPAC name of 3-methyl-4H-1,2-oxazol-5-one (CID 535031) is 3-methyl-4H-1,2-oxazol-5-one.
What is the SMILES notation for 3-methyl-4H-1,2-oxazol-5-one?
The canonical SMILES for 3-methyl-4H-1,2-oxazol-5-one is CC1=NOC(=O)C1.
What is the InChIKey of 3-methyl-4H-1,2-oxazol-5-one?
The InChIKey is PYUQCOIVVOLGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO2/c1-3-2-4(6)7-5-3/h2H2,1H3.
What are the key properties of 3-methyl-4H-1,2-oxazol-5-one?
3-methyl-4H-1,2-oxazol-5-one has a molecular weight of 99.09 g/mol, XLogP of 0.31, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4H-1,2-oxazol-5-one is sourced from PubChem (CID 535031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).