2-bromo-7-(bromomethyl)-1,3-benzoxazole

C8H5Br2NO — CID 118997386

IUPAC2-bromo-7-(bromomethyl)-1,3-benzoxazole
SMILESBrCc1cccc2nc(Br)oc12
InChIInChI=1S/C8H5Br2NO/c9-4-5-2-1-3-6-7(5)12-8(10)11-6/h1-3H,4H2
InChIKeyAFBNNCNQKFVCHI-UHFFFAOYSA-N
MW290.94 g/mol
LogP3.49
Rot. Bonds1

About 2-bromo-7-(bromomethyl)-1,3-benzoxazole

2-bromo-7-(bromomethyl)-1,3-benzoxazole (PubChem CID 118997386) has the molecular formula C8H5Br2NO and a molecular weight of 290.94 g/mol. Its IUPAC name is 2-bromo-7-(bromomethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-bromo-7-(bromomethyl)-1,3-benzoxazole
PubChem CID118997386
Molecular FormulaC8H5Br2NO
Molecular Weight290.94 g/mol
Exact Mass288.87
IUPAC Name2-bromo-7-(bromomethyl)-1,3-benzoxazole
SMILESBrCc1cccc2nc(Br)oc12
InChIInChI=1S/C8H5Br2NO/c9-4-5-2-1-3-6-7(5)12-8(10)11-6/h1-3H,4H2
InChIKeyAFBNNCNQKFVCHI-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 2-bromo-7-(bromomethyl)-1,3-benzoxazole?
The IUPAC name of 2-bromo-7-(bromomethyl)-1,3-benzoxazole (CID 118997386) is 2-bromo-7-(bromomethyl)-1,3-benzoxazole.
What is the SMILES notation for 2-bromo-7-(bromomethyl)-1,3-benzoxazole?
The canonical SMILES for 2-bromo-7-(bromomethyl)-1,3-benzoxazole is BrCc1cccc2nc(Br)oc12.
What is the InChIKey of 2-bromo-7-(bromomethyl)-1,3-benzoxazole?
The InChIKey is AFBNNCNQKFVCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Br2NO/c9-4-5-2-1-3-6-7(5)12-8(10)11-6/h1-3H,4H2.
What are the key properties of 2-bromo-7-(bromomethyl)-1,3-benzoxazole?
2-bromo-7-(bromomethyl)-1,3-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 2-bromo-7-(bromomethyl)-1,3-benzoxazole is sourced from PubChem (CID 118997386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).