2-bromo-1-(2-bromo-1,3-benzoxazol-5-yl)ethanone

C9H5Br2NO2 — CID 131125591

IUPAC2-bromo-1-(2-bromo-1,3-benzoxazol-5-yl)ethanone
SMILESO=C(CBr)c1ccc2oc(Br)nc2c1
InChIInChI=1S/C9H5Br2NO2/c10-4-7(13)5-1-2-8-6(3-5)12-9(11)14-8/h1-3H,4H2
InChIKeyJNRCGJJHTGANJJ-UHFFFAOYSA-N
MW318.95 g/mol
LogP3.17
Rot. Bonds2

About 2-bromo-1-(2-bromo-1,3-benzoxazol-5-yl)ethanone

2-bromo-1-(2-bromo-1,3-benzoxazol-5-yl)ethanone (PubChem CID 131125591) has the molecular formula C9H5Br2NO2 and a molecular weight of 318.95 g/mol. Its IUPAC name is 2-bromo-1-(2-bromo-1,3-benzoxazol-5-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(2-bromo-1,3-benzoxazol-5-yl)ethanone
PubChem CID131125591
Molecular FormulaC9H5Br2NO2
Molecular Weight318.95 g/mol
Exact Mass316.87
IUPAC Name2-bromo-1-(2-bromo-1,3-benzoxazol-5-yl)ethanone
SMILESO=C(CBr)c1ccc2oc(Br)nc2c1
InChIInChI=1S/C9H5Br2NO2/c10-4-7(13)5-1-2-8-6(3-5)12-9(11)14-8/h1-3H,4H2
InChIKeyJNRCGJJHTGANJJ-UHFFFAOYSA-N
XLogP3.17
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.95
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-1-(2-bromo-1,3-benzoxazol-5-yl)ethanone?
The IUPAC name of 2-bromo-1-(2-bromo-1,3-benzoxazol-5-yl)ethanone (CID 131125591) is 2-bromo-1-(2-bromo-1,3-benzoxazol-5-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(2-bromo-1,3-benzoxazol-5-yl)ethanone?
The canonical SMILES for 2-bromo-1-(2-bromo-1,3-benzoxazol-5-yl)ethanone is O=C(CBr)c1ccc2oc(Br)nc2c1.
What is the InChIKey of 2-bromo-1-(2-bromo-1,3-benzoxazol-5-yl)ethanone?
The InChIKey is JNRCGJJHTGANJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Br2NO2/c10-4-7(13)5-1-2-8-6(3-5)12-9(11)14-8/h1-3H,4H2.
What are the key properties of 2-bromo-1-(2-bromo-1,3-benzoxazol-5-yl)ethanone?
2-bromo-1-(2-bromo-1,3-benzoxazol-5-yl)ethanone has a molecular weight of 318.95 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2-bromo-1,3-benzoxazol-5-yl)ethanone is sourced from PubChem (CID 131125591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).