3-[2-(3-methylphenyl)ethynyl]-1,3-oxazolidin-2-one

C12H11NO2 — CID 102450786

IUPAC3-[2-(3-methylphenyl)ethynyl]-1,3-oxazolidin-2-one
SMILESCc1cccc(C#CN2CCOC2=O)c1
InChIInChI=1S/C12H11NO2/c1-10-3-2-4-11(9-10)5-6-13-7-8-15-12(13)14/h2-4,9H,7-8H2,1H3
InChIKeyUIGYKQGBEQFRIA-UHFFFAOYSA-N
MW201.22 g/mol
LogP1.76
Rot. Bonds

About 3-[2-(3-methylphenyl)ethynyl]-1,3-oxazolidin-2-one

3-[2-(3-methylphenyl)ethynyl]-1,3-oxazolidin-2-one (PubChem CID 102450786) has the molecular formula C12H11NO2 and a molecular weight of 201.22 g/mol. Its IUPAC name is 3-[2-(3-methylphenyl)ethynyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-(3-methylphenyl)ethynyl]-1,3-oxazolidin-2-one
PubChem CID102450786
Molecular FormulaC12H11NO2
Molecular Weight201.22 g/mol
Exact Mass201.08
IUPAC Name3-[2-(3-methylphenyl)ethynyl]-1,3-oxazolidin-2-one
SMILESCc1cccc(C#CN2CCOC2=O)c1
InChIInChI=1S/C12H11NO2/c1-10-3-2-4-11(9-10)5-6-13-7-8-15-12(13)14/h2-4,9H,7-8H2,1H3
InChIKeyUIGYKQGBEQFRIA-UHFFFAOYSA-N
XLogP1.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methylphenyl)ethynyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-(3-methylphenyl)ethynyl]-1,3-oxazolidin-2-one (CID 102450786) is 3-[2-(3-methylphenyl)ethynyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-(3-methylphenyl)ethynyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-(3-methylphenyl)ethynyl]-1,3-oxazolidin-2-one is Cc1cccc(C#CN2CCOC2=O)c1.
What is the InChIKey of 3-[2-(3-methylphenyl)ethynyl]-1,3-oxazolidin-2-one?
The InChIKey is UIGYKQGBEQFRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2/c1-10-3-2-4-11(9-10)5-6-13-7-8-15-12(13)14/h2-4,9H,7-8H2,1H3.
What are the key properties of 3-[2-(3-methylphenyl)ethynyl]-1,3-oxazolidin-2-one?
3-[2-(3-methylphenyl)ethynyl]-1,3-oxazolidin-2-one has a molecular weight of 201.22 g/mol, XLogP of 1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methylphenyl)ethynyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 102450786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).