3-(4-acetylphenyl)-4-methyl-2H-1,2-oxazol-5-one

C12H11NO3 — CID 84723983

IUPAC3-(4-acetylphenyl)-4-methyl-2H-1,2-oxazol-5-one
SMILESCC(=O)c1ccc(-c2[nH]oc(=O)c2C)cc1
InChIInChI=1S/C12H11NO3/c1-7-11(13-16-12(7)15)10-5-3-9(4-6-10)8(2)14/h3-6,13H,1-2H3
InChIKeyCUUHNNPRXBGMDR-UHFFFAOYSA-N
MW217.22 g/mol
LogP2.15
Rot. Bonds2

About 3-(4-acetylphenyl)-4-methyl-2H-1,2-oxazol-5-one

3-(4-acetylphenyl)-4-methyl-2H-1,2-oxazol-5-one (PubChem CID 84723983) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 3-(4-acetylphenyl)-4-methyl-2H-1,2-oxazol-5-one.

Molecular Properties

Compound Name3-(4-acetylphenyl)-4-methyl-2H-1,2-oxazol-5-one
PubChem CID84723983
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name3-(4-acetylphenyl)-4-methyl-2H-1,2-oxazol-5-one
SMILESCC(=O)c1ccc(-c2[nH]oc(=O)c2C)cc1
InChIInChI=1S/C12H11NO3/c1-7-11(13-16-12(7)15)10-5-3-9(4-6-10)8(2)14/h3-6,13H,1-2H3
InChIKeyCUUHNNPRXBGMDR-UHFFFAOYSA-N
XLogP2.15
TPSA63.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Acetylbenzamide
CID 11159497
3-Phenyl-4-methyl-5-hydroxy-isoxazole
CID 576162
O-Acetyl benzohydroxamate
CID 146688
3-Hydroxy-1H-inden-1-one O-methyloxime
CID 4829473
2-Benzoyl-3-methyl-1,2-oxazol-5-one
CID 13423446
4-Benzoyl-3-phenylisoxazol-5(2H)-one
CID 736265
[(4-Methylbenzoyl)amino] acetate
CID 101249128
4-methyl-N-(pivaloyloxy)benzamide
CID 122218742
4-(4-Oxopentyl)benzamide
CID 18473782
ethyl (Z)-3-(4-acetylphenyl)-3-amino-2-cyanoprop-2-enoate
CID 10858151
Benzoylisoxazol-5-one
CID 129777087
4-(2-methylpropyl)-3-phenyl-2H-1,2-oxazol-5-one
CID 134938588

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylphenyl)-4-methyl-2H-1,2-oxazol-5-one?
The IUPAC name of 3-(4-acetylphenyl)-4-methyl-2H-1,2-oxazol-5-one (CID 84723983) is 3-(4-acetylphenyl)-4-methyl-2H-1,2-oxazol-5-one.
What is the SMILES notation for 3-(4-acetylphenyl)-4-methyl-2H-1,2-oxazol-5-one?
The canonical SMILES for 3-(4-acetylphenyl)-4-methyl-2H-1,2-oxazol-5-one is CC(=O)c1ccc(-c2[nH]oc(=O)c2C)cc1.
What is the InChIKey of 3-(4-acetylphenyl)-4-methyl-2H-1,2-oxazol-5-one?
The InChIKey is CUUHNNPRXBGMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-7-11(13-16-12(7)15)10-5-3-9(4-6-10)8(2)14/h3-6,13H,1-2H3.
What are the key properties of 3-(4-acetylphenyl)-4-methyl-2H-1,2-oxazol-5-one?
3-(4-acetylphenyl)-4-methyl-2H-1,2-oxazol-5-one has a molecular weight of 217.22 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylphenyl)-4-methyl-2H-1,2-oxazol-5-one is sourced from PubChem (CID 84723983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).