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

C6H9NO2 — CID 23397168

IUPAC3-ethyl-4-methyl-4H-1,2-oxazol-5-one
SMILESCCC1=NOC(=O)C1C
InChIInChI=1S/C6H9NO2/c1-3-5-4(2)6(8)9-7-5/h4H,3H2,1-2H3
InChIKeyKOQGOHGHIDJVDX-UHFFFAOYSA-N
MW127.14 g/mol
LogP0.95
Rot. Bonds1

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

3-ethyl-4-methyl-4H-1,2-oxazol-5-one (PubChem CID 23397168) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is 3-ethyl-4-methyl-4H-1,2-oxazol-5-one.

Molecular Properties

Compound Name3-ethyl-4-methyl-4H-1,2-oxazol-5-one
PubChem CID23397168
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name3-ethyl-4-methyl-4H-1,2-oxazol-5-one
SMILESCCC1=NOC(=O)C1C
InChIInChI=1S/C6H9NO2/c1-3-5-4(2)6(8)9-7-5/h4H,3H2,1-2H3
InChIKeyKOQGOHGHIDJVDX-UHFFFAOYSA-N
XLogP0.95
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 ≤ 50.95
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-(Propan-2-yl)-4,5-dihydro-1,2-oxazol-5-one
CID 13351033
3-(2-methylpropyl)-4H-1,2-oxazol-5-one
CID 58439480
(2E)-2-(hydroxyimino)isocaproic acid
CID 22846589
(r,s)-3,4-Dimethyl-4h-isoxazol-5-one
CID 642444
methyl (2Z)-2-hydroxyimino-4-methylpentanoate
CID 20347178
3-methyl-4-propan-2-yl-4H-1,2-oxazol-5-one
CID 15724050
3-Tert-butyl-4,5-dihydro-1,2-oxazol-5-one
CID 4669289
(2Z)-2-hydroxyimino-4-methylpentanoic acid
CID 13521177
(2Z)-2-methoxyimino-4-methylpentanoic acid
CID 13908934
(Propan-2-ylideneamino) 2-ethylpentanoate
CID 18716588
3-Ethyl-4,5-dihydro-1,2-oxazol-5-one
CID 22970725

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-methyl-4H-1,2-oxazol-5-one?
The IUPAC name of 3-ethyl-4-methyl-4H-1,2-oxazol-5-one (CID 23397168) is 3-ethyl-4-methyl-4H-1,2-oxazol-5-one.
What is the SMILES notation for 3-ethyl-4-methyl-4H-1,2-oxazol-5-one?
The canonical SMILES for 3-ethyl-4-methyl-4H-1,2-oxazol-5-one is CCC1=NOC(=O)C1C.
What is the InChIKey of 3-ethyl-4-methyl-4H-1,2-oxazol-5-one?
The InChIKey is KOQGOHGHIDJVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2/c1-3-5-4(2)6(8)9-7-5/h4H,3H2,1-2H3.
What are the key properties of 3-ethyl-4-methyl-4H-1,2-oxazol-5-one?
3-ethyl-4-methyl-4H-1,2-oxazol-5-one has a molecular weight of 127.14 g/mol, XLogP of 0.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-methyl-4H-1,2-oxazol-5-one is sourced from PubChem (CID 23397168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).