3-[2-(4-bromophenyl)ethynyl]-1,3-oxazolidin-2-one

C11H8BrNO2 — CID 71472805

IUPAC3-[2-(4-bromophenyl)ethynyl]-1,3-oxazolidin-2-one
SMILESO=C1OCCN1C#Cc1ccc(Br)cc1
InChIInChI=1S/C11H8BrNO2/c12-10-3-1-9(2-4-10)5-6-13-7-8-15-11(13)14/h1-4H,7-8H2
InChIKeyOMHMXJKYQMGVSW-UHFFFAOYSA-N
MW266.09 g/mol
LogP2.21
Rot. Bonds

About 3-[2-(4-bromophenyl)ethynyl]-1,3-oxazolidin-2-one

3-[2-(4-bromophenyl)ethynyl]-1,3-oxazolidin-2-one (PubChem CID 71472805) has the molecular formula C11H8BrNO2 and a molecular weight of 266.09 g/mol. Its IUPAC name is 3-[2-(4-bromophenyl)ethynyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-(4-bromophenyl)ethynyl]-1,3-oxazolidin-2-one
PubChem CID71472805
Molecular FormulaC11H8BrNO2
Molecular Weight266.09 g/mol
Exact Mass264.97
IUPAC Name3-[2-(4-bromophenyl)ethynyl]-1,3-oxazolidin-2-one
SMILESO=C1OCCN1C#Cc1ccc(Br)cc1
InChIInChI=1S/C11H8BrNO2/c12-10-3-1-9(2-4-10)5-6-13-7-8-15-11(13)14/h1-4H,7-8H2
InChIKeyOMHMXJKYQMGVSW-UHFFFAOYSA-N
XLogP2.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.09
LogP ≤ 52.21
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-(4-bromophenyl)ethynyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-(4-bromophenyl)ethynyl]-1,3-oxazolidin-2-one (CID 71472805) is 3-[2-(4-bromophenyl)ethynyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-(4-bromophenyl)ethynyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-(4-bromophenyl)ethynyl]-1,3-oxazolidin-2-one is O=C1OCCN1C#Cc1ccc(Br)cc1.
What is the InChIKey of 3-[2-(4-bromophenyl)ethynyl]-1,3-oxazolidin-2-one?
The InChIKey is OMHMXJKYQMGVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO2/c12-10-3-1-9(2-4-10)5-6-13-7-8-15-11(13)14/h1-4H,7-8H2.
What are the key properties of 3-[2-(4-bromophenyl)ethynyl]-1,3-oxazolidin-2-one?
3-[2-(4-bromophenyl)ethynyl]-1,3-oxazolidin-2-one has a molecular weight of 266.09 g/mol, XLogP of 2.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenyl)ethynyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 71472805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).