1-(Bromoethynyl)-2-nitrobenzene
Basic information
- CAS
401514-45-2- Standard SMILES
O=[N+]([O-])c1ccccc1C#CBr- InChIKey
LRMWMXRDZNLVIO-UHFFFAOYSA-N- Molecular formula
- C8H4BrNO2
- Average molar mass
- 226.03 g/mol
- Monoisotopic mass
- 224.94254
Names & identifiers
- Preferred name
- 1-(Bromoethynyl)-2-nitrobenzene
- IUPAC
- 1-(2-bromoethynyl)-2-nitrobenzene
Names & synonyms
1-(bromoethynyl)-2-nitrobenzene1-(2-bromoethynyl)-2-nitrobenzeneSCHEMBL10724396DTXSID001299806benzene, 1-(bromoethynyl)-2-nitro-401514-45-2InChI=1/C8H4BrNO2/c9-6-5-7-3-1-2-4-8(7)10(11)12/h1-4
Database identifiers
- CAS
401514-45-2- PubChem CID
- 640392
- DTXSID
DTXSID001299806- Nikkaji
- J1.658.184D
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 45.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 234
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Compound notes
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