5-[3-(bromomethyl)phenyl]-1,3-oxazole

C10H8BrNO — CID 68549202

IUPAC5-[3-(bromomethyl)phenyl]-1,3-oxazole
SMILESBrCc1cccc(-c2cnco2)c1
InChIInChI=1S/C10H8BrNO/c11-5-8-2-1-3-9(4-8)10-6-12-7-13-10/h1-4,6-7H,5H2
InChIKeyXVDWWSATDVNQHX-UHFFFAOYSA-N
MW238.08 g/mol
LogP3.24
Rot. Bonds2

About 5-[3-(bromomethyl)phenyl]-1,3-oxazole

5-[3-(bromomethyl)phenyl]-1,3-oxazole (PubChem CID 68549202) has the molecular formula C10H8BrNO and a molecular weight of 238.08 g/mol. Its IUPAC name is 5-[3-(bromomethyl)phenyl]-1,3-oxazole.

Molecular Properties

Compound Name5-[3-(bromomethyl)phenyl]-1,3-oxazole
PubChem CID68549202
Molecular FormulaC10H8BrNO
Molecular Weight238.08 g/mol
Exact Mass236.98
IUPAC Name5-[3-(bromomethyl)phenyl]-1,3-oxazole
SMILESBrCc1cccc(-c2cnco2)c1
InChIInChI=1S/C10H8BrNO/c11-5-8-2-1-3-9(4-8)10-6-12-7-13-10/h1-4,6-7H,5H2
InChIKeyXVDWWSATDVNQHX-UHFFFAOYSA-N
XLogP3.24
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.08
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(bromomethyl)phenyl]-1,3-oxazole?
The IUPAC name of 5-[3-(bromomethyl)phenyl]-1,3-oxazole (CID 68549202) is 5-[3-(bromomethyl)phenyl]-1,3-oxazole.
What is the SMILES notation for 5-[3-(bromomethyl)phenyl]-1,3-oxazole?
The canonical SMILES for 5-[3-(bromomethyl)phenyl]-1,3-oxazole is BrCc1cccc(-c2cnco2)c1.
What is the InChIKey of 5-[3-(bromomethyl)phenyl]-1,3-oxazole?
The InChIKey is XVDWWSATDVNQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO/c11-5-8-2-1-3-9(4-8)10-6-12-7-13-10/h1-4,6-7H,5H2.
What are the key properties of 5-[3-(bromomethyl)phenyl]-1,3-oxazole?
5-[3-(bromomethyl)phenyl]-1,3-oxazole has a molecular weight of 238.08 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(bromomethyl)phenyl]-1,3-oxazole is sourced from PubChem (CID 68549202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).