Basic information
- Standard SMILES
CC(=O)Nc1c(OC(C)=O)cc(C(=O)O)cc1[N+](=O)[O-]- InChIKey
GYXSFLQTJJYBDM-UHFFFAOYSA-N- Molecular formula
- C11H10N2O7
- Average molar mass
- 282.21 g/mol
- Monoisotopic mass
- 282.04880066
Names & identifiers
- Preferred name
- 3-Acetoxy-4-(Acetylamino)-5-Nitrobenzoic Acid
- IUPAC
- 4-acetamido-3-acetyloxy-5-nitrobenzoic acid
Names & synonyms
3-Acetoxy-4-(Acetylamino)-5-Nitrobenzoic AcidCHEMBL321393SCHEMBL8375030GYXSFLQTJJYBDM-UHFFFAOYSA-N4-acetamido-3-acetoxy-5-nitro-benzoic acid4-(Acetylamino)-3-acetyloxy-5-nitrobenzoic acid
Database identifiers
- PubChem CID
- 493846
- ChEMBL
CHEMBL321393- Nikkaji
- J690.780F
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 139 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 431
Related reactions
6 records
Compound notes
Loading…