2,8-Dimethyl 5-cyano-10,11-dihydro-5H-dibenzo[a,d]cycloheptene-2,8-dicarboxylate
Basic information
- CAS
913979-21-2- Standard SMILES
COC(=O)c1ccc2c(c1)CCc1cc(C(=O)OC)ccc1C2C#N- InChIKey
KJRWFBHTZYTPGN-UHFFFAOYSA-N- Molecular formula
- C20H17NO4
- Average molar mass
- 335.4 g/mol
- Monoisotopic mass
- 335.11575802
Names & identifiers
- Preferred name
- 2,8-Dimethyl 5-cyano-10,11-dihydro-5H-dibenzo[a,d]cycloheptene-2,8-dicarboxylate
- IUPAC
- dimethyl 2-cyanotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxylate
Names & synonyms
SCHEMBL13548827DTXSID6011339492,8-Dimethyl 5-cyano-10,11-dihydro-5H-dibenzo[a,d]cycloheptene-2,8-dicarboxylate913979-21-2Dimethyl 5-cyano-10,11-dihydro-5H-dibenzo[a,d][7]annulene-2,8-dicarboxylate
Database identifiers
- CAS
913979-21-2- PubChem CID
- 57726134
- DTXSID
DTXSID601133949- EC Number
- 618-741-9
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 76.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 523
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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