Benzoic acid, 2,3-dihydroxy-5-nitro-, butyl ester
Basic information
- CAS
125629-13-2- Standard SMILES
CCCCOC(=O)c1cc([N+](=O)[O-])cc(O)c1O- InChIKey
HYVXPZNEQQGZCI-UHFFFAOYSA-N- Molecular formula
- C11H13NO6
- Average molar mass
- 255.22 g/mol
- Monoisotopic mass
- 255.07428713
Names & identifiers
- Preferred name
- Benzoic acid, 2,3-dihydroxy-5-nitro-, butyl ester
- IUPAC
- butyl 2,3-dihydroxy-5-nitrobenzoate
Names & synonyms
Butyl 2,3-dihydroxy-5-nitrobenzoateBenzoic acid, 2,3-dihydroxy-5-nitro-, butyl ester125629-13-2DTXSID10154821RefChem:326535DTXCID4077312
Database identifiers
- CAS
125629-13-2- PubChem CID
- 5747985
- DTXSID
DTXSID10154821
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 113 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 302
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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