2-[3-(2,5-dihydro-1,2-oxazol-3-yl)benzoyl]cyclohex-2-en-1-one

C16H15NO3 — CID 91200451

IUPAC2-[3-(2,5-dihydro-1,2-oxazol-3-yl)benzoyl]cyclohex-2-en-1-one
SMILESO=C1CCCC=C1C(=O)c1cccc(C2=CCON2)c1
InChIInChI=1S/C16H15NO3/c18-15-7-2-1-6-13(15)16(19)12-5-3-4-11(10-12)14-8-9-20-17-14/h3-6,8,10,17H,1-2,7,9H2
InChIKeyPCXNSOYHIYQNEN-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.42
Rot. Bonds3

About 2-[3-(2,5-dihydro-1,2-oxazol-3-yl)benzoyl]cyclohex-2-en-1-one

2-[3-(2,5-dihydro-1,2-oxazol-3-yl)benzoyl]cyclohex-2-en-1-one (PubChem CID 91200451) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-[3-(2,5-dihydro-1,2-oxazol-3-yl)benzoyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[3-(2,5-dihydro-1,2-oxazol-3-yl)benzoyl]cyclohex-2-en-1-one
PubChem CID91200451
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name2-[3-(2,5-dihydro-1,2-oxazol-3-yl)benzoyl]cyclohex-2-en-1-one
SMILESO=C1CCCC=C1C(=O)c1cccc(C2=CCON2)c1
InChIInChI=1S/C16H15NO3/c18-15-7-2-1-6-13(15)16(19)12-5-3-4-11(10-12)14-8-9-20-17-14/h3-6,8,10,17H,1-2,7,9H2
InChIKeyPCXNSOYHIYQNEN-UHFFFAOYSA-N
XLogP2.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-[3-(2,5-dihydro-1,2-oxazol-3-yl)benzoyl]cyclohex-2-en-1-one with MolForge

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Related Compounds

3-ethenyl-N-prop-2-enoxybenzamide
CID 58710131
4-(2,5-Dihydro-1,2-oxazol-3-yl)benzamide
CID 90789310
3-(1-Aminoethenyl)benzaldehyde
CID 132251016
1-[3-Acetyl-5-(1-aminoethenyl)phenyl]ethanone
CID 139472653
1-[3-(1-Aminoethenyl)-5-prop-1-en-2-ylphenyl]ethanone
CID 139472664
2H-oxazin-3-yl(phenyl)methanone
CID 153897205
1-[3-(1-Aminoethenyl)-5-prop-1-en-2-ylphenyl]ethanone;ethane;propane
CID 172362578
3-(5-oxo-2H-1,2-oxazol-3-yl)benzaldehyde
CID 84719223
3-(4-methyl-5-oxo-2H-1,2-oxazol-3-yl)benzaldehyde
CID 84721536
3-(3-acetylphenyl)-2H-1,2-oxazol-5-one
CID 84721537
3-(4-acetylphenyl)-2H-1,2-oxazol-5-one
CID 84721539
3-(3-acetylphenyl)-4-methyl-2H-1,2-oxazol-5-one
CID 84723982

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,5-dihydro-1,2-oxazol-3-yl)benzoyl]cyclohex-2-en-1-one?
The IUPAC name of 2-[3-(2,5-dihydro-1,2-oxazol-3-yl)benzoyl]cyclohex-2-en-1-one (CID 91200451) is 2-[3-(2,5-dihydro-1,2-oxazol-3-yl)benzoyl]cyclohex-2-en-1-one.
What is the SMILES notation for 2-[3-(2,5-dihydro-1,2-oxazol-3-yl)benzoyl]cyclohex-2-en-1-one?
The canonical SMILES for 2-[3-(2,5-dihydro-1,2-oxazol-3-yl)benzoyl]cyclohex-2-en-1-one is O=C1CCCC=C1C(=O)c1cccc(C2=CCON2)c1.
What is the InChIKey of 2-[3-(2,5-dihydro-1,2-oxazol-3-yl)benzoyl]cyclohex-2-en-1-one?
The InChIKey is PCXNSOYHIYQNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c18-15-7-2-1-6-13(15)16(19)12-5-3-4-11(10-12)14-8-9-20-17-14/h3-6,8,10,17H,1-2,7,9H2.
What are the key properties of 2-[3-(2,5-dihydro-1,2-oxazol-3-yl)benzoyl]cyclohex-2-en-1-one?
2-[3-(2,5-dihydro-1,2-oxazol-3-yl)benzoyl]cyclohex-2-en-1-one has a molecular weight of 269.30 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,5-dihydro-1,2-oxazol-3-yl)benzoyl]cyclohex-2-en-1-one is sourced from PubChem (CID 91200451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).