Basic information
- CAS
53138-37-7- Standard SMILES
O=C(O)c1cccc(NCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1- InChIKey
GKMPOUCIRHKGPF-UHFFFAOYSA-N- Molecular formula
- C16H11N3O6
- Average molar mass
- 341.27 g/mol
- Monoisotopic mass
- 341.06478508
Names & identifiers
- Preferred name
- 3-(4-Nitrophthalimidomethylamino)benzoic acid
- IUPAC
- 3-[(5-nitro-1,3-dioxoisoindol-2-yl)methylamino]benzoic acid
Names & synonyms
3-{[(5-nitro-1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl)methyl]amino}benzoic acid3-(4-Nitrophthalimidomethylamino)benzoic acidOprea1_004946Oprea1_582712CBDivE_001384CBDivE_006203CHEMBL596503SCHEMBL14979010GKMPOUCIRHKGPF-UHFFFAOYSA-NAKOS001584924SR-01000389233SR-01000389233-1
Show more names
3-((5-NITRO-1,3-DIOXO-1,3-DIHYDRO-ISOINDOL-2-YLMETHYL)-AMINO)-BENZOIC ACID3-([(5-Nitro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]amino)benzoic acid #
Database identifiers
- CAS
53138-37-7- PubChem CID
- 554602
- ChEMBL
CHEMBL596503- EC Number
- 105-200-2
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 133 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 589
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…