1-(3-Phenyl-4,5-dihydro-1,2-oxazol-5-yl)ethan-1-one

C11H11NO2 — CID 12708131

IUPAC1-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)ethanone
SMILESCC(=O)C1CC(=NO1)C2=CC=CC=C2
InChIInChI=1S/C11H11NO2/c1-8(13)11-7-10(12-14-11)9-5-3-2-4-6-9/h2-6,11H,7H2,1H3
InChIKeyPVMHBTFGOMDWET-UHFFFAOYSA-N
MW189.21 g/mol
LogP1.60
Rot. Bonds2

About 1-(3-Phenyl-4,5-dihydro-1,2-oxazol-5-yl)ethan-1-one

1-(3-Phenyl-4,5-dihydro-1,2-oxazol-5-yl)ethan-1-one (PubChem CID 12708131) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 1-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)ethanone.

Molecular Properties

Compound Name1-(3-Phenyl-4,5-dihydro-1,2-oxazol-5-yl)ethan-1-one
PubChem CID12708131
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name1-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)ethanone
SMILESCC(=O)C1CC(=NO1)C2=CC=CC=C2
InChIInChI=1S/C11H11NO2/c1-8(13)11-7-10(12-14-11)9-5-3-2-4-6-9/h2-6,11H,7H2,1H3
InChIKeyPVMHBTFGOMDWET-UHFFFAOYSA-N
XLogP1.60
TPSA38.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity254

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-Phenyl-4,5-dihydro-1,2-oxazol-5-yl)ethan-1-one?
The IUPAC name of 1-(3-Phenyl-4,5-dihydro-1,2-oxazol-5-yl)ethan-1-one (CID 12708131) is 1-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)ethanone.
What is the SMILES notation for 1-(3-Phenyl-4,5-dihydro-1,2-oxazol-5-yl)ethan-1-one?
The canonical SMILES for 1-(3-Phenyl-4,5-dihydro-1,2-oxazol-5-yl)ethan-1-one is CC(=O)C1CC(=NO1)C2=CC=CC=C2.
What is the InChIKey of 1-(3-Phenyl-4,5-dihydro-1,2-oxazol-5-yl)ethan-1-one?
The InChIKey is PVMHBTFGOMDWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-8(13)11-7-10(12-14-11)9-5-3-2-4-6-9/h2-6,11H,7H2,1H3.
What are the key properties of 1-(3-Phenyl-4,5-dihydro-1,2-oxazol-5-yl)ethan-1-one?
1-(3-Phenyl-4,5-dihydro-1,2-oxazol-5-yl)ethan-1-one has a molecular weight of 189.21 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-Phenyl-4,5-dihydro-1,2-oxazol-5-yl)ethan-1-one is sourced from PubChem (CID 12708131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).