(3-methyl-2-oxido-4-phenyl-4,5-dihydro-1,2-oxazol-2-ium-5-yl)-phenylmethanone

C17H15NO3 — CID 13483972

IUPAC(3-methyl-2-oxido-4-phenyl-4,5-dihydro-1,2-oxazol-2-ium-5-yl)-phenylmethanone
SMILESCC1=[N+]([O-])OC(C(=O)c2ccccc2)C1c1ccccc1
InChIInChI=1S/C17H15NO3/c1-12-15(13-8-4-2-5-9-13)17(21-18(12)20)16(19)14-10-6-3-7-11-14/h2-11,15,17H,1H3
InChIKeyWHWBXDRVRFGWFP-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.94
Rot. Bonds3

About (3-methyl-2-oxido-4-phenyl-4,5-dihydro-1,2-oxazol-2-ium-5-yl)-phenylmethanone

(3-methyl-2-oxido-4-phenyl-4,5-dihydro-1,2-oxazol-2-ium-5-yl)-phenylmethanone (PubChem CID 13483972) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is (3-methyl-2-oxido-4-phenyl-4,5-dihydro-1,2-oxazol-2-ium-5-yl)-phenylmethanone.

Molecular Properties

Compound Name(3-methyl-2-oxido-4-phenyl-4,5-dihydro-1,2-oxazol-2-ium-5-yl)-phenylmethanone
PubChem CID13483972
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name(3-methyl-2-oxido-4-phenyl-4,5-dihydro-1,2-oxazol-2-ium-5-yl)-phenylmethanone
SMILESCC1=[N+]([O-])OC(C(=O)c2ccccc2)C1c1ccccc1
InChIInChI=1S/C17H15NO3/c1-12-15(13-8-4-2-5-9-13)17(21-18(12)20)16(19)14-10-6-3-7-11-14/h2-11,15,17H,1H3
InChIKeyWHWBXDRVRFGWFP-UHFFFAOYSA-N
XLogP2.94
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-2-oxido-4-phenyl-4,5-dihydro-1,2-oxazol-2-ium-5-yl)-phenylmethanone?
The IUPAC name of (3-methyl-2-oxido-4-phenyl-4,5-dihydro-1,2-oxazol-2-ium-5-yl)-phenylmethanone (CID 13483972) is (3-methyl-2-oxido-4-phenyl-4,5-dihydro-1,2-oxazol-2-ium-5-yl)-phenylmethanone.
What is the SMILES notation for (3-methyl-2-oxido-4-phenyl-4,5-dihydro-1,2-oxazol-2-ium-5-yl)-phenylmethanone?
The canonical SMILES for (3-methyl-2-oxido-4-phenyl-4,5-dihydro-1,2-oxazol-2-ium-5-yl)-phenylmethanone is CC1=[N+]([O-])OC(C(=O)c2ccccc2)C1c1ccccc1.
What is the InChIKey of (3-methyl-2-oxido-4-phenyl-4,5-dihydro-1,2-oxazol-2-ium-5-yl)-phenylmethanone?
The InChIKey is WHWBXDRVRFGWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-12-15(13-8-4-2-5-9-13)17(21-18(12)20)16(19)14-10-6-3-7-11-14/h2-11,15,17H,1H3.
What are the key properties of (3-methyl-2-oxido-4-phenyl-4,5-dihydro-1,2-oxazol-2-ium-5-yl)-phenylmethanone?
(3-methyl-2-oxido-4-phenyl-4,5-dihydro-1,2-oxazol-2-ium-5-yl)-phenylmethanone has a molecular weight of 281.31 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2-oxido-4-phenyl-4,5-dihydro-1,2-oxazol-2-ium-5-yl)-phenylmethanone is sourced from PubChem (CID 13483972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).