3-[2-(bromomethyl)phenyl]-2,1-benzoxazole

C14H10BrNO — CID 70358413

IUPAC3-[2-(bromomethyl)phenyl]-2,1-benzoxazole
SMILESBrCc1ccccc1-c1onc2ccccc12
InChIInChI=1S/C14H10BrNO/c15-9-10-5-1-2-6-11(10)14-12-7-3-4-8-13(12)16-17-14/h1-8H,9H2
InChIKeyZJBDFGMWWNGHQY-UHFFFAOYSA-N
MW288.14 g/mol
LogP4.39
Rot. Bonds2

About 3-[2-(bromomethyl)phenyl]-2,1-benzoxazole

3-[2-(bromomethyl)phenyl]-2,1-benzoxazole (PubChem CID 70358413) has the molecular formula C14H10BrNO and a molecular weight of 288.14 g/mol. Its IUPAC name is 3-[2-(bromomethyl)phenyl]-2,1-benzoxazole.

Molecular Properties

Compound Name3-[2-(bromomethyl)phenyl]-2,1-benzoxazole
PubChem CID70358413
Molecular FormulaC14H10BrNO
Molecular Weight288.14 g/mol
Exact Mass286.99
IUPAC Name3-[2-(bromomethyl)phenyl]-2,1-benzoxazole
SMILESBrCc1ccccc1-c1onc2ccccc12
InChIInChI=1S/C14H10BrNO/c15-9-10-5-1-2-6-11(10)14-12-7-3-4-8-13(12)16-17-14/h1-8H,9H2
InChIKeyZJBDFGMWWNGHQY-UHFFFAOYSA-N
XLogP4.39
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 54.39
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 3-[2-(bromomethyl)phenyl]-2,1-benzoxazole?
The IUPAC name of 3-[2-(bromomethyl)phenyl]-2,1-benzoxazole (CID 70358413) is 3-[2-(bromomethyl)phenyl]-2,1-benzoxazole.
What is the SMILES notation for 3-[2-(bromomethyl)phenyl]-2,1-benzoxazole?
The canonical SMILES for 3-[2-(bromomethyl)phenyl]-2,1-benzoxazole is BrCc1ccccc1-c1onc2ccccc12.
What is the InChIKey of 3-[2-(bromomethyl)phenyl]-2,1-benzoxazole?
The InChIKey is ZJBDFGMWWNGHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO/c15-9-10-5-1-2-6-11(10)14-12-7-3-4-8-13(12)16-17-14/h1-8H,9H2.
What are the key properties of 3-[2-(bromomethyl)phenyl]-2,1-benzoxazole?
3-[2-(bromomethyl)phenyl]-2,1-benzoxazole has a molecular weight of 288.14 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(bromomethyl)phenyl]-2,1-benzoxazole is sourced from PubChem (CID 70358413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).