4-propan-2-yl-4H-1,3-oxazol-5-one

C6H9NO2 — CID 10855464

IUPAC4-propan-2-yl-4H-1,3-oxazol-5-one
SMILESCC(C)C1N=COC1=O
InChIInChI=1S/C6H9NO2/c1-4(2)5-6(8)9-3-7-5/h3-5H,1-2H3
InChIKeyVNKZACZQXVQWKA-UHFFFAOYSA-N
MW127.14 g/mol
LogP0.60
Rot. Bonds1

About 4-propan-2-yl-4H-1,3-oxazol-5-one

4-propan-2-yl-4H-1,3-oxazol-5-one (PubChem CID 10855464) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is 4-propan-2-yl-4H-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-propan-2-yl-4H-1,3-oxazol-5-one
PubChem CID10855464
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name4-propan-2-yl-4H-1,3-oxazol-5-one
SMILESCC(C)C1N=COC1=O
InChIInChI=1S/C6H9NO2/c1-4(2)5-6(8)9-3-7-5/h3-5H,1-2H3
InChIKeyVNKZACZQXVQWKA-UHFFFAOYSA-N
XLogP0.60
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Ethyl 2-isocyanato-3-methylbutanoate
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2-Methyl-4-(1-methylethyl)-5(4H)-oxazolone
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Methyl N-(sulfanylidenemethylidene)-L-valinate
CID 7016574
Methyl 2-isothiocyanato-3-methylbutanoate
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Methyl 2-isocyano-3-methylbutanoate
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(S)-2-Isocyanoisovaleric acid methyl ester
CID 10942529
methyl (2S)-3-methyl-2-(methylideneamino)butanoate
CID 15723064
Methyl (2R)-2-isocyanato-3-methylbutanoate
CID 40501124
ethyl (2S)-2-isocyanato-3-methylbutanoate
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methyl (2S)-2-isoselenocyanato-3-methylbutanoate
CID 135081111

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-4H-1,3-oxazol-5-one?
The IUPAC name of 4-propan-2-yl-4H-1,3-oxazol-5-one (CID 10855464) is 4-propan-2-yl-4H-1,3-oxazol-5-one.
What is the SMILES notation for 4-propan-2-yl-4H-1,3-oxazol-5-one?
The canonical SMILES for 4-propan-2-yl-4H-1,3-oxazol-5-one is CC(C)C1N=COC1=O.
What is the InChIKey of 4-propan-2-yl-4H-1,3-oxazol-5-one?
The InChIKey is VNKZACZQXVQWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2/c1-4(2)5-6(8)9-3-7-5/h3-5H,1-2H3.
What are the key properties of 4-propan-2-yl-4H-1,3-oxazol-5-one?
4-propan-2-yl-4H-1,3-oxazol-5-one has a molecular weight of 127.14 g/mol, XLogP of 0.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-4H-1,3-oxazol-5-one is sourced from PubChem (CID 10855464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).