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

C4H5NO2 — CID 19078029

IUPAC4-methyl-4H-1,3-oxazol-5-one
SMILESCC1C(=O)OC=N1
InChIInChI=1S/C4H5NO2/c1-3-4(6)7-2-5-3/h2-3H,1H3
InChIKeyHTQKMAGYKHPFQM-UHFFFAOYSA-N
MW99.09 g/mol
LogP0.20
Rot. Bonds

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

4-methyl-4H-1,3-oxazol-5-one (PubChem CID 19078029) has the molecular formula C4H5NO2 and a molecular weight of 99.09 g/mol. Its IUPAC name is 4-methyl-4H-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-methyl-4H-1,3-oxazol-5-one
PubChem CID19078029
Molecular FormulaC4H5NO2
Molecular Weight99.09 g/mol
Exact Mass99.03
IUPAC Name4-methyl-4H-1,3-oxazol-5-one
SMILESCC1C(=O)OC=N1
InChIInChI=1S/C4H5NO2/c1-3-4(6)7-2-5-3/h2-3H,1H3
InChIKeyHTQKMAGYKHPFQM-UHFFFAOYSA-N
XLogP0.20
TPSA38.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity119

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.09
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 2-isothiocyanatopropanoate
CID 2733639
Methyl 2-isocyanopropanoate
CID 2734780
methyl (2S)-2-isocyanatopropanoate
CID 7019162
methyl (2S)-2-isothiocyanatopropanoate
CID 7131460
methyl (2R)-2-isocyanatopropanoate
CID 7159635
Methyl 2-isocyanatopropanoate
CID 2759403
methyl (2R)-2-isothiocyanatopropanoate
CID 7131461
Ethyl 4,5-dihydro-1,3-oxazole-4-carboxylate
CID 54327806
Methyl 2-(methylideneamino)acetate
CID 3084751
5(4H)-Oxazolone, 4-(1-methylethyl)-
CID 10855464
2,4-dimethyl-4H-1,3-oxazol-5-one
CID 11051610
methyl (2S)-2-isocyanopropanoate
CID 60100943

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4H-1,3-oxazol-5-one?
The IUPAC name of 4-methyl-4H-1,3-oxazol-5-one (CID 19078029) is 4-methyl-4H-1,3-oxazol-5-one.
What is the SMILES notation for 4-methyl-4H-1,3-oxazol-5-one?
The canonical SMILES for 4-methyl-4H-1,3-oxazol-5-one is CC1C(=O)OC=N1.
What is the InChIKey of 4-methyl-4H-1,3-oxazol-5-one?
The InChIKey is HTQKMAGYKHPFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO2/c1-3-4(6)7-2-5-3/h2-3H,1H3.
What are the key properties of 4-methyl-4H-1,3-oxazol-5-one?
4-methyl-4H-1,3-oxazol-5-one has a molecular weight of 99.09 g/mol, XLogP of 0.20, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4H-1,3-oxazol-5-one is sourced from PubChem (CID 19078029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).