Basic information
- Standard SMILES
CCC(CC)Nc1ccc(C(=O)OC)cc1[N+](=O)[O-]- InChIKey
ONPCMJPZCKPJMV-UHFFFAOYSA-N- Molecular formula
- C13H18N2O4
- Average molar mass
- 266.29 g/mol
- Monoisotopic mass
- 266.12665706
Names & identifiers
- Preferred name
- 4-(1-Ethyl-propylamino)-3-nitro-benzoic acid methyl ester
- IUPAC
- methyl 3-nitro-4-(pentan-3-ylamino)benzoate
Names & synonyms
SCHEMBL15618491ONPCMJPZCKPJMV-UHFFFAOYSA-NDB-431120methyl 3-nitro-4-(pentan-3-ylamino)benzoate4-(1-Ethyl-propylamino)-3-nitro-benzoic acid methyl ester762295-20-5
Database identifiers
- PubChem CID
- 85998571
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 84.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 312
Related reactions
2 records
Compound notes
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