1-Bromo-3-methylpent-1-yn-3-yl 4-nitrobenzoate
Basic information
- CAS
100375-67-5- Standard SMILES
CCC(C)(C#CBr)OC(=O)c1ccc([N+](=O)[O-])cc1- InChIKey
VLYBUZUGGHTZKD-UHFFFAOYSA-N- Molecular formula
- C13H12BrNO4
- Average molar mass
- 326.14 g/mol
- Monoisotopic mass
- 324.99497
Names & identifiers
- Preferred name
- 1-Bromo-3-methylpent-1-yn-3-yl 4-nitrobenzoate
- IUPAC
- (1-bromo-3-methylpent-1-yn-3-yl) 4-nitrobenzoate
Names & synonyms
100375-67-5DTXSID509054501-BROMO-3-METHYLPENT-1-YN-3-YL 4-NITROBENZOATERefChem:1055048DTXCID501334554BRN 3389398Benzoic acid, p-nitro-, 1-bromo-3-methyl-1-pentyn-3-yl ester1-Pentyn-3-ol, 1-bromo-3-methyl-, p-nitrobenzoate4-09-00-01087 (Beilstein Handbook Reference)
Database identifiers
- CAS
100375-67-5- PubChem CID
- 3063282
- DTXSID
DTXSID50905450- Nikkaji
- J69.090B
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 72.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 411
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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