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

C9H5BrClNO2 — CID 131056023

IUPAC1-(5-bromo-1,3-benzoxazol-2-yl)-2-chloroethanone
SMILESO=C(CCl)c1nc2cc(Br)ccc2o1
InChIInChI=1S/C9H5BrClNO2/c10-5-1-2-8-6(3-5)12-9(14-8)7(13)4-11/h1-3H,4H2
InChIKeyBNGQTLLUFQGETC-UHFFFAOYSA-N
MW274.50 g/mol
LogP3.01
Rot. Bonds2

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

1-(5-bromo-1,3-benzoxazol-2-yl)-2-chloroethanone (PubChem CID 131056023) has the molecular formula C9H5BrClNO2 and a molecular weight of 274.50 g/mol. Its IUPAC name is 1-(5-bromo-1,3-benzoxazol-2-yl)-2-chloroethanone.

Molecular Properties

Compound Name1-(5-bromo-1,3-benzoxazol-2-yl)-2-chloroethanone
PubChem CID131056023
Molecular FormulaC9H5BrClNO2
Molecular Weight274.50 g/mol
Exact Mass272.92
IUPAC Name1-(5-bromo-1,3-benzoxazol-2-yl)-2-chloroethanone
SMILESO=C(CCl)c1nc2cc(Br)ccc2o1
InChIInChI=1S/C9H5BrClNO2/c10-5-1-2-8-6(3-5)12-9(14-8)7(13)4-11/h1-3H,4H2
InChIKeyBNGQTLLUFQGETC-UHFFFAOYSA-N
XLogP3.01
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 ≤ 53.01
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
5-bromo-2-(chloromethyl)-1,3-benzoxazole
CID 14204208
2-bromo-1-[5-(bromomethyl)-1,3-benzoxazol-2-yl]ethanone
CID 131306787
5-bromo-N'-hydroxy-1,3-benzoxazole-2-carboximidamide
CID 165450409
(5-bromo-1,3-benzoxazol-2-yl)-pyrrolidin-2-ylmethanone
CID 68741640
5-(chloromethyl)-1,3-benzoxazole-2-carboxylic acid
CID 130786897
2-bromo-1-(5-methoxy-1,3-benzoxazol-2-yl)ethanone
CID 131374321
2-chloro-1-(2-fluoro-1,3-benzoxazol-5-yl)ethanone
CID 130967524
2-chloro-1-(7-fluoro-1,3-benzoxazol-2-yl)ethanone
CID 130132800
1-(5-bromo-2-chlorophenyl)-2-chloroethanone
CID 79018243
5-bromo-2-(dichloromethyl)-1,3-benzoxazole
CID 119086181

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1,3-benzoxazol-2-yl)-2-chloroethanone?
The IUPAC name of 1-(5-bromo-1,3-benzoxazol-2-yl)-2-chloroethanone (CID 131056023) is 1-(5-bromo-1,3-benzoxazol-2-yl)-2-chloroethanone.
What is the SMILES notation for 1-(5-bromo-1,3-benzoxazol-2-yl)-2-chloroethanone?
The canonical SMILES for 1-(5-bromo-1,3-benzoxazol-2-yl)-2-chloroethanone is O=C(CCl)c1nc2cc(Br)ccc2o1.
What is the InChIKey of 1-(5-bromo-1,3-benzoxazol-2-yl)-2-chloroethanone?
The InChIKey is BNGQTLLUFQGETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClNO2/c10-5-1-2-8-6(3-5)12-9(14-8)7(13)4-11/h1-3H,4H2.
What are the key properties of 1-(5-bromo-1,3-benzoxazol-2-yl)-2-chloroethanone?
1-(5-bromo-1,3-benzoxazol-2-yl)-2-chloroethanone has a molecular weight of 274.50 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-1,3-benzoxazol-2-yl)-2-chloroethanone is sourced from PubChem (CID 131056023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).