Basic information
- CAS
6744-94-1- Standard SMILES
CCCCCCCCOC(=O)c1c(C(=O)O)cccc1[N+](=O)[O-]- InChIKey
QIROYTXKFVWZGW-UHFFFAOYSA-N- Molecular formula
- C16H21NO6
- Average molar mass
- 323.34 g/mol
- Monoisotopic mass
- 323.13688739
Names & identifiers
- Preferred name
- 3-Nitro-2-[(octyloxy)carbonyl]benzoic acid
- IUPAC
- 3-nitro-2-octoxycarbonylbenzoic acid
Names & synonyms
6744-94-13-nitro-2-[(octyloxy)carbonyl]benzoic acidNSC87166DTXSID60293092NSC-87166
Database identifiers
- CAS
6744-94-1- PubChem CID
- 258347
- DTXSID
DTXSID60293092
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 10
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 406
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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