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

C9H5BrClNO2 — CID 131191319

IUPAC2-bromo-1-(5-chloro-1,3-benzoxazol-2-yl)ethanone
SMILESO=C(CBr)c1nc2cc(Cl)ccc2o1
InChIInChI=1S/C9H5BrClNO2/c10-4-7(13)9-12-6-3-5(11)1-2-8(6)14-9/h1-3H,4H2
InChIKeySSQLTZIEHAQDCZ-UHFFFAOYSA-N
MW274.50 g/mol
LogP3.06
Rot. Bonds2

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

2-bromo-1-(5-chloro-1,3-benzoxazol-2-yl)ethanone (PubChem CID 131191319) has the molecular formula C9H5BrClNO2 and a molecular weight of 274.50 g/mol. Its IUPAC name is 2-bromo-1-(5-chloro-1,3-benzoxazol-2-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(5-chloro-1,3-benzoxazol-2-yl)ethanone
PubChem CID131191319
Molecular FormulaC9H5BrClNO2
Molecular Weight274.50 g/mol
Exact Mass272.92
IUPAC Name2-bromo-1-(5-chloro-1,3-benzoxazol-2-yl)ethanone
SMILESO=C(CBr)c1nc2cc(Cl)ccc2o1
InChIInChI=1S/C9H5BrClNO2/c10-4-7(13)9-12-6-3-5(11)1-2-8(6)14-9/h1-3H,4H2
InChIKeySSQLTZIEHAQDCZ-UHFFFAOYSA-N
XLogP3.06
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.50
LogP ≤ 53.06
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

2-bromo-1-[5-(bromomethyl)-1,3-benzoxazol-2-yl]ethanone
CID 131306787
potassium 5-chloro-1,3-benzoxazole-2-carboxylate
CID 156621025
2-bromo-1-(5-methoxy-1,3-benzoxazol-2-yl)ethanone
CID 131374321
1-[5-(bromomethyl)-1,3-benzoxazol-2-yl]-2-chloroethanone
CID 131555614
2-bromo-1-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]ethanone
CID 170837803
1-(5-bromo-1,3-benzoxazol-2-yl)-2-chloroethanone
CID 131056023
O-methyl 5-chloro-1,3-benzoxazole-2-carbothioate
CID 119089889
2-[3-bromo-1-(2,4,5-trifluoro-3-methylphenyl)prop-1-en-2-yl]-5-chloro-1,3-benzoxazole
CID 173151644
2-bromo-1-(6-ethyl-1,3-benzoxazol-2-yl)ethanone
CID 131325415
5-chloro-2-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-1,3-benzoxazole
CID 827452
2-(5-chloro-1,3-benzoxazol-2-yl)-3-(dimethylamino)prop-2-enal
CID 131866147
2-bromo-1-(2-bromo-1,3-benzoxazol-5-yl)ethanone
CID 131125591

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(5-chloro-1,3-benzoxazol-2-yl)ethanone?
The IUPAC name of 2-bromo-1-(5-chloro-1,3-benzoxazol-2-yl)ethanone (CID 131191319) is 2-bromo-1-(5-chloro-1,3-benzoxazol-2-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(5-chloro-1,3-benzoxazol-2-yl)ethanone?
The canonical SMILES for 2-bromo-1-(5-chloro-1,3-benzoxazol-2-yl)ethanone is O=C(CBr)c1nc2cc(Cl)ccc2o1.
What is the InChIKey of 2-bromo-1-(5-chloro-1,3-benzoxazol-2-yl)ethanone?
The InChIKey is SSQLTZIEHAQDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClNO2/c10-4-7(13)9-12-6-3-5(11)1-2-8(6)14-9/h1-3H,4H2.
What are the key properties of 2-bromo-1-(5-chloro-1,3-benzoxazol-2-yl)ethanone?
2-bromo-1-(5-chloro-1,3-benzoxazol-2-yl)ethanone has a molecular weight of 274.50 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(5-chloro-1,3-benzoxazol-2-yl)ethanone is sourced from PubChem (CID 131191319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).