Basic information
- CAS
649774-12-9- Standard SMILES
O=C(COc1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)Nc1cccc(C(=O)O)c1- InChIKey
IOHNRFBAMBRPNV-UHFFFAOYSA-N- Molecular formula
- C21H16N4O8
- Average molar mass
- 452.4 g/mol
- Monoisotopic mass
- 452.09681348
Names & identifiers
- Preferred name
- Benzoic acid, 3-[[[4-[(2,4-dinitrophenyl)amino]phenoxy]acetyl]amino]-
- IUPAC
- 3-[[2-[4-(2,4-dinitroanilino)phenoxy]acetyl]amino]benzoic acid
Names & synonyms
649774-12-9Benzoic acid, 3-[[[4-[(2,4-dinitrophenyl)amino]phenoxy]acetyl]amino]-SCHEMBL2950760DTXSID604351723-{2-[4-(2,4-Dinitroanilino)phenoxy]acetamido}benzoic acid
Database identifiers
- CAS
649774-12-9- PubChem CID
- 10072545
- DTXSID
DTXSID60435172
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 179 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 7
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 716
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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