6-bromo-3-(bromomethyl)-1,2-benzoxazole

C8H5Br2NO — CID 58656522

IUPAC6-bromo-3-(bromomethyl)-1,2-benzoxazole
SMILESBrCc1noc2cc(Br)ccc12
InChIInChI=1S/C8H5Br2NO/c9-4-7-6-2-1-5(10)3-8(6)12-11-7/h1-3H,4H2
InChIKeyXRSLGVBSVYEZKL-UHFFFAOYSA-N
MW290.94 g/mol
LogP3.49
Rot. Bonds1

About 6-bromo-3-(bromomethyl)-1,2-benzoxazole

6-bromo-3-(bromomethyl)-1,2-benzoxazole (PubChem CID 58656522) has the molecular formula C8H5Br2NO and a molecular weight of 290.94 g/mol. Its IUPAC name is 6-bromo-3-(bromomethyl)-1,2-benzoxazole.

Molecular Properties

Compound Name6-bromo-3-(bromomethyl)-1,2-benzoxazole
PubChem CID58656522
Molecular FormulaC8H5Br2NO
Molecular Weight290.94 g/mol
Exact Mass288.87
IUPAC Name6-bromo-3-(bromomethyl)-1,2-benzoxazole
SMILESBrCc1noc2cc(Br)ccc12
InChIInChI=1S/C8H5Br2NO/c9-4-7-6-2-1-5(10)3-8(6)12-11-7/h1-3H,4H2
InChIKeyXRSLGVBSVYEZKL-UHFFFAOYSA-N
XLogP3.49
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.94
LogP ≤ 53.49
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 6-bromo-3-(bromomethyl)-1,2-benzoxazole?
The IUPAC name of 6-bromo-3-(bromomethyl)-1,2-benzoxazole (CID 58656522) is 6-bromo-3-(bromomethyl)-1,2-benzoxazole.
What is the SMILES notation for 6-bromo-3-(bromomethyl)-1,2-benzoxazole?
The canonical SMILES for 6-bromo-3-(bromomethyl)-1,2-benzoxazole is BrCc1noc2cc(Br)ccc12.
What is the InChIKey of 6-bromo-3-(bromomethyl)-1,2-benzoxazole?
The InChIKey is XRSLGVBSVYEZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Br2NO/c9-4-7-6-2-1-5(10)3-8(6)12-11-7/h1-3H,4H2.
What are the key properties of 6-bromo-3-(bromomethyl)-1,2-benzoxazole?
6-bromo-3-(bromomethyl)-1,2-benzoxazole has a molecular weight of 290.94 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(bromomethyl)-1,2-benzoxazole is sourced from PubChem (CID 58656522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).