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

C11H11NO2 — CID 583156

IUPAC4,4-dimethyl-3-phenyl-1,2-oxazol-5-one
SMILESCC1(C)C(=O)ON=C1c1ccccc1
InChIInChI=1S/C11H11NO2/c1-11(2)9(12-14-10(11)13)8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKeyHBYXZQZTNOVKPG-UHFFFAOYSA-N
MW189.21 g/mol
LogP1.97
Rot. Bonds1

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

4,4-dimethyl-3-phenyl-1,2-oxazol-5-one (PubChem CID 583156) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 4,4-dimethyl-3-phenyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name4,4-dimethyl-3-phenyl-1,2-oxazol-5-one
PubChem CID583156
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name4,4-dimethyl-3-phenyl-1,2-oxazol-5-one
SMILESCC1(C)C(=O)ON=C1c1ccccc1
InChIInChI=1S/C11H11NO2/c1-11(2)9(12-14-10(11)13)8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKeyHBYXZQZTNOVKPG-UHFFFAOYSA-N
XLogP1.97
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.97
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 4,4-dimethyl-3-phenyl-1,2-oxazol-5-one?
The IUPAC name of 4,4-dimethyl-3-phenyl-1,2-oxazol-5-one (CID 583156) is 4,4-dimethyl-3-phenyl-1,2-oxazol-5-one.
What is the SMILES notation for 4,4-dimethyl-3-phenyl-1,2-oxazol-5-one?
The canonical SMILES for 4,4-dimethyl-3-phenyl-1,2-oxazol-5-one is CC1(C)C(=O)ON=C1c1ccccc1.
What is the InChIKey of 4,4-dimethyl-3-phenyl-1,2-oxazol-5-one?
The InChIKey is HBYXZQZTNOVKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-11(2)9(12-14-10(11)13)8-6-4-3-5-7-8/h3-7H,1-2H3.
What are the key properties of 4,4-dimethyl-3-phenyl-1,2-oxazol-5-one?
4,4-dimethyl-3-phenyl-1,2-oxazol-5-one has a molecular weight of 189.21 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-phenyl-1,2-oxazol-5-one is sourced from PubChem (CID 583156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).