Basic information
- CAS
99972-67-5- Standard SMILES
C#CC(C)OC(=O)c1ccc([N+](=O)[O-])cc1- InChIKey
PLOONFHELCAORZ-UHFFFAOYSA-N- Molecular formula
- C11H9NO4
- Average molar mass
- 219.19 g/mol
- Monoisotopic mass
- 219.05315777
Names & identifiers
- Preferred name
- 4-Nitrobenzoic acid, but-3-yn-2-yl ester
- IUPAC
- but-3-yn-2-yl 4-nitrobenzoate
Names & synonyms
4-Nitrobenzoic acid, but-3-yn-2-yl esterbut-3-yn-2-yl 4-nitrobenzoatePLOONFHELCAORZ-UHFFFAOYSA-NDTXSID501300042AKOS0332385593-Butyn-2-ol, 2-(4-nitrobenzoate)99972-67-5Z1291436281
Database identifiers
- CAS
99972-67-5- PubChem CID
- 531069
- DTXSID
DTXSID501300042- Nikkaji
- J2.319.450C
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 72.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 317
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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