Basic information
- Standard SMILES
CCCCNc1cc(C(=O)OC)ccc1[N+](=O)[O-]- InChIKey
BLSXHPAYJROFIX-UHFFFAOYSA-N- Molecular formula
- C12H16N2O4
- Average molar mass
- 252.27 g/mol
Names & identifiers
- Preferred name
- Methyl 3-(butylamino)-4-nitrobenzoate
- IUPAC
- methyl 3-(butylamino)-4-nitrobenzoate
Names & synonyms
methyl 3-(butylamino)-4-nitrobenzoate597562-38-4SCHEMBL763439BLSXHPAYJROFIX-UHFFFAOYSA-NMFCD22689082methyl3-(butylamino)-4-nitrobenzoatemethyl 3-(butylamino)-4-nitro-benzoateBS-29210
Database identifiers
- PubChem CID
- 21086162
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 84.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 290
Related reactions
5 records
Compound notes
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