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

C10H7Br2NO2 — CID 131306787

IUPAC2-bromo-1-[5-(bromomethyl)-1,3-benzoxazol-2-yl]ethanone
SMILESO=C(CBr)c1nc2cc(CBr)ccc2o1
InChIInChI=1S/C10H7Br2NO2/c11-4-6-1-2-9-7(3-6)13-10(15-9)8(14)5-12/h1-3H,4-5H2
InChIKeyQVFROASDFHUFNU-UHFFFAOYSA-N
MW332.98 g/mol
LogP3.30
Rot. Bonds3

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

2-bromo-1-[5-(bromomethyl)-1,3-benzoxazol-2-yl]ethanone (PubChem CID 131306787) has the molecular formula C10H7Br2NO2 and a molecular weight of 332.98 g/mol. Its IUPAC name is 2-bromo-1-[5-(bromomethyl)-1,3-benzoxazol-2-yl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[5-(bromomethyl)-1,3-benzoxazol-2-yl]ethanone
PubChem CID131306787
Molecular FormulaC10H7Br2NO2
Molecular Weight332.98 g/mol
Exact Mass330.88
IUPAC Name2-bromo-1-[5-(bromomethyl)-1,3-benzoxazol-2-yl]ethanone
SMILESO=C(CBr)c1nc2cc(CBr)ccc2o1
InChIInChI=1S/C10H7Br2NO2/c11-4-6-1-2-9-7(3-6)13-10(15-9)8(14)5-12/h1-3H,4-5H2
InChIKeyQVFROASDFHUFNU-UHFFFAOYSA-N
XLogP3.30
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.98
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(bromomethyl)-1,3-benzoxazol-2-yl]-2-chloroethanone
CID 131555614
2-bromo-1-(5-chloro-1,3-benzoxazol-2-yl)ethanone
CID 131191319
2-bromo-1-(5-methoxy-1,3-benzoxazol-2-yl)ethanone
CID 131374321
2-bromo-1-(6-ethyl-1,3-benzoxazol-2-yl)ethanone
CID 131325415
2-bromo-1-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]ethanone
CID 170837803
5-(hydroxymethyl)-1,3-benzoxazole-2-carbonyl chloride
CID 131030463
5-(chloromethyl)-1,3-benzoxazole-2-carboxylic acid
CID 130786897
1-(5-bromo-1,3-benzoxazol-2-yl)-2-chloroethanone
CID 131056023
5-(bromomethyl)-2-propan-2-yl-1,3-benzoxazole
CID 15662276
2-bromo-1-(2-bromo-1,3-benzoxazol-5-yl)ethanone
CID 131125591
5-(2-methoxy-2-oxoethyl)-1,3-benzoxazole-2-carboxylic acid
CID 77231209
2-ethylsulfonyl-1-(5-methyl-1,3-benzoxazol-2-yl)ethanone
CID 160841704

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[5-(bromomethyl)-1,3-benzoxazol-2-yl]ethanone?
The IUPAC name of 2-bromo-1-[5-(bromomethyl)-1,3-benzoxazol-2-yl]ethanone (CID 131306787) is 2-bromo-1-[5-(bromomethyl)-1,3-benzoxazol-2-yl]ethanone.
What is the SMILES notation for 2-bromo-1-[5-(bromomethyl)-1,3-benzoxazol-2-yl]ethanone?
The canonical SMILES for 2-bromo-1-[5-(bromomethyl)-1,3-benzoxazol-2-yl]ethanone is O=C(CBr)c1nc2cc(CBr)ccc2o1.
What is the InChIKey of 2-bromo-1-[5-(bromomethyl)-1,3-benzoxazol-2-yl]ethanone?
The InChIKey is QVFROASDFHUFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Br2NO2/c11-4-6-1-2-9-7(3-6)13-10(15-9)8(14)5-12/h1-3H,4-5H2.
What are the key properties of 2-bromo-1-[5-(bromomethyl)-1,3-benzoxazol-2-yl]ethanone?
2-bromo-1-[5-(bromomethyl)-1,3-benzoxazol-2-yl]ethanone has a molecular weight of 332.98 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[5-(bromomethyl)-1,3-benzoxazol-2-yl]ethanone is sourced from PubChem (CID 131306787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).