Basic information
- CAS
6572-69-6- Standard SMILES
N#Cc1ccccc1NC(=O)COC(=O)C=Cc1ccc([N+](=O)[O-])cc1- InChIKey
GTNVXXPHUUTDLL-UHFFFAOYSA-N- Molecular formula
- C18H13N3O5
- Average molar mass
- 351.3 g/mol
- Monoisotopic mass
- 351.08552052
Names & identifiers
- Preferred name
- 2-(2-Cyanoanilino)-2-oxoethyl 3-(4-nitrophenyl)prop-2-enoate
- IUPAC
- [2-(2-cyanoanilino)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
Names & synonyms
6572-69-6DTXSID104113802-(2-Cyanoanilino)-2-oxoethyl 3-(4-nitrophenyl)prop-2-enoateAKOS030683508
Database identifiers
- CAS
6572-69-6- PubChem CID
- 5225152
- DTXSID
DTXSID10411380
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 125 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 596
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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