Basic information
- CAS
54757-79-8- Standard SMILES
CC#CCO.O=C(O)c1ccc([N+](=O)[O-])cc1- InChIKey
LRZHCQOQCDMRBM-UHFFFAOYSA-N- Molecular formula
- C11H11NO5
- Average molar mass
- 237.21 g/mol
- Monoisotopic mass
- 237.06372245
Names & identifiers
- Preferred name
- But-2-yn-1-ol;4-nitrobenzoic acid
- IUPAC
- but-2-yn-1-ol;4-nitrobenzoic acid
Names & synonyms
54757-79-8DTXSID007879804-Nitrobenzoic acid--but-2-yn-1-ol (1/1)
Database identifiers
- CAS
54757-79-8- PubChem CID
- 71364516
- DTXSID
DTXSID00787980
Properties
Computed structural properties
- Topological polar surface area
- 103 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 252
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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