1-(2-acetyl-3-phenyloxiran-2-yl)ethanone

C12H12O3 — CID 75183920

IUPAC1-(2-acetyl-3-phenyloxiran-2-yl)ethanone
SMILESCC(=O)C1(C(C)=O)OC1c1ccccc1
InChIInChI=1S/C12H12O3/c1-8(13)12(9(2)14)11(15-12)10-6-4-3-5-7-10/h3-7,11H,1-2H3
InChIKeyKCNHVSZOYCTWAR-UHFFFAOYSA-N
MW204.22 g/mol
LogP1.67
Rot. Bonds3

About 1-(2-acetyl-3-phenyloxiran-2-yl)ethanone

1-(2-acetyl-3-phenyloxiran-2-yl)ethanone (PubChem CID 75183920) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is 1-(2-acetyl-3-phenyloxiran-2-yl)ethanone.

Molecular Properties

Compound Name1-(2-acetyl-3-phenyloxiran-2-yl)ethanone
PubChem CID75183920
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name1-(2-acetyl-3-phenyloxiran-2-yl)ethanone
SMILESCC(=O)C1(C(C)=O)OC1c1ccccc1
InChIInChI=1S/C12H12O3/c1-8(13)12(9(2)14)11(15-12)10-6-4-3-5-7-10/h3-7,11H,1-2H3
InChIKeyKCNHVSZOYCTWAR-UHFFFAOYSA-N
XLogP1.67
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-benzoyl-3-phenyloxirane-2-carboxylate
CID 101480933
(2R,3S)-2-methyl-3-phenyloxirane-2-carboxamide
CID 11240789
[(2S)-2-methyl-3-phenyloxiran-2-yl]methanol
CID 146013976
(2-fluoro-3-phenyloxiran-2-yl)-phenylmethanone
CID 14343422
(2R,3R)-2-methyl-2,3-diphenyloxirane
CID 11031103
4-hydroxy-3,3,5-trimethyl-2-phenyl-2H-pyran-6-one
CID 134890192
(4-methyl-5-phenyl-1,3-dioxolan-4-yl)-phenylmethanone
CID 19878484
2,2-diacetyl-3-phenyl-3,4-dihydrochromene-4-carbaldehyde
CID 174608535
[(2R,3R)-2-phenyl-3-propan-2-yloxetan-3-yl] acetate
CID 10944376
ethyl 2,3-diphenyloxirane-2-carboxylate
CID 12916722
acetic acid;2,5-diphenylpiperazine
CID 157254746
1-[(2R,3S)-2,3-diphenylcyclopropyl]ethanone
CID 101070996

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetyl-3-phenyloxiran-2-yl)ethanone?
The IUPAC name of 1-(2-acetyl-3-phenyloxiran-2-yl)ethanone (CID 75183920) is 1-(2-acetyl-3-phenyloxiran-2-yl)ethanone.
What is the SMILES notation for 1-(2-acetyl-3-phenyloxiran-2-yl)ethanone?
The canonical SMILES for 1-(2-acetyl-3-phenyloxiran-2-yl)ethanone is CC(=O)C1(C(C)=O)OC1c1ccccc1.
What is the InChIKey of 1-(2-acetyl-3-phenyloxiran-2-yl)ethanone?
The InChIKey is KCNHVSZOYCTWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-8(13)12(9(2)14)11(15-12)10-6-4-3-5-7-10/h3-7,11H,1-2H3.
What are the key properties of 1-(2-acetyl-3-phenyloxiran-2-yl)ethanone?
1-(2-acetyl-3-phenyloxiran-2-yl)ethanone has a molecular weight of 204.22 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetyl-3-phenyloxiran-2-yl)ethanone is sourced from PubChem (CID 75183920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).