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

C5H7NO2 — CID 544116

IUPAC3,4-dimethyl-4H-1,2-oxazol-5-one
SMILESCC1=NOC(=O)C1C
InChIInChI=1S/C5H7NO2/c1-3-4(2)6-8-5(3)7/h3H,1-2H3
InChIKeyUYYXCVRLRKSYAA-UHFFFAOYSA-N
MW113.12 g/mol
LogP0.56
Rot. Bonds

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

3,4-dimethyl-4H-1,2-oxazol-5-one (PubChem CID 544116) has the molecular formula C5H7NO2 and a molecular weight of 113.12 g/mol. Its IUPAC name is 3,4-dimethyl-4H-1,2-oxazol-5-one.

Molecular Properties

Compound Name3,4-dimethyl-4H-1,2-oxazol-5-one
PubChem CID544116
Molecular FormulaC5H7NO2
Molecular Weight113.12 g/mol
Exact Mass113.05
IUPAC Name3,4-dimethyl-4H-1,2-oxazol-5-one
SMILESCC1=NOC(=O)C1C
InChIInChI=1S/C5H7NO2/c1-3-4(2)6-8-5(3)7/h3H,1-2H3
InChIKeyUYYXCVRLRKSYAA-UHFFFAOYSA-N
XLogP0.56
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.12
LogP ≤ 50.56
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 3,4-dimethyl-4H-1,2-oxazol-5-one?
The IUPAC name of 3,4-dimethyl-4H-1,2-oxazol-5-one (CID 544116) is 3,4-dimethyl-4H-1,2-oxazol-5-one.
What is the SMILES notation for 3,4-dimethyl-4H-1,2-oxazol-5-one?
The canonical SMILES for 3,4-dimethyl-4H-1,2-oxazol-5-one is CC1=NOC(=O)C1C.
What is the InChIKey of 3,4-dimethyl-4H-1,2-oxazol-5-one?
The InChIKey is UYYXCVRLRKSYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO2/c1-3-4(2)6-8-5(3)7/h3H,1-2H3.
What are the key properties of 3,4-dimethyl-4H-1,2-oxazol-5-one?
3,4-dimethyl-4H-1,2-oxazol-5-one has a molecular weight of 113.12 g/mol, XLogP of 0.56, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-4H-1,2-oxazol-5-one is sourced from PubChem (CID 544116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).