Pent-1-yn-3-yl 4-nitrobenzoate
Basic information
- CAS
42969-25-5- Standard SMILES
C#CC(CC)OC(=O)c1ccc([N+](=O)[O-])cc1- InChIKey
PRSYUBVPOLNXEC-UHFFFAOYSA-N- Molecular formula
- C12H11NO4
- Average molar mass
- 233.22 g/mol
- Monoisotopic mass
- 233.06880783
Names & identifiers
- Preferred name
- Pent-1-yn-3-yl 4-nitrobenzoate
- IUPAC
- pent-1-yn-3-yl 4-nitrobenzoate
Names & synonyms
42969-25-5pent-1-yn-3-yl 4-nitrobenzoateNSC310177DTXSID00317029NSC-310177
Database identifiers
- CAS
42969-25-5- PubChem CID
- 329064
- DTXSID
DTXSID00317029
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 72.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 330
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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