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

C6H9NO2 — CID 13351035

IUPAC4-ethyl-3-methyl-4H-1,2-oxazol-5-one
SMILESCCC1C(=O)ON=C1C
InChIInChI=1S/C6H9NO2/c1-3-5-4(2)7-9-6(5)8/h5H,3H2,1-2H3
InChIKeyYDZOXEPTMQCKQH-UHFFFAOYSA-N
MW127.14 g/mol
LogP0.95
Rot. Bonds1

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

4-ethyl-3-methyl-4H-1,2-oxazol-5-one (PubChem CID 13351035) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is 4-ethyl-3-methyl-4H-1,2-oxazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-methyl-4H-1,2-oxazol-5-one
PubChem CID13351035
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name4-ethyl-3-methyl-4H-1,2-oxazol-5-one
SMILESCCC1C(=O)ON=C1C
InChIInChI=1S/C6H9NO2/c1-3-5-4(2)7-9-6(5)8/h5H,3H2,1-2H3
InChIKeyYDZOXEPTMQCKQH-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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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-methyl-4H-1,2-oxazol-5-one?
The IUPAC name of 4-ethyl-3-methyl-4H-1,2-oxazol-5-one (CID 13351035) is 4-ethyl-3-methyl-4H-1,2-oxazol-5-one.
What is the SMILES notation for 4-ethyl-3-methyl-4H-1,2-oxazol-5-one?
The canonical SMILES for 4-ethyl-3-methyl-4H-1,2-oxazol-5-one is CCC1C(=O)ON=C1C.
What is the InChIKey of 4-ethyl-3-methyl-4H-1,2-oxazol-5-one?
The InChIKey is YDZOXEPTMQCKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2/c1-3-5-4(2)7-9-6(5)8/h5H,3H2,1-2H3.
What are the key properties of 4-ethyl-3-methyl-4H-1,2-oxazol-5-one?
4-ethyl-3-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 4-ethyl-3-methyl-4H-1,2-oxazol-5-one is sourced from PubChem (CID 13351035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).