Basic information
- CAS
6598-12-5- Standard SMILES
CCOc1cccc(OCC)c2c(C)nc(C)c1-2- InChIKey
MBQYKDRORDKJIU-UHFFFAOYSA-N- Molecular formula
- C15H19NO2
- Average molar mass
- 245.32 g/mol
- Monoisotopic mass
- 245.14157885
Names & identifiers
- Preferred name
- 4,8-Diethoxy-1,3-dimethylcyclohepta[c]pyrrole
- IUPAC
- 4,8-diethoxy-1,3-dimethylcyclohepta[c]pyrrole
Names & synonyms
4,8-diethoxy-1,3-dimethylcyclohepta[c]pyrrole6598-12-5Enamine_002031CHEMBL4935447SCHEMBL14345869DTXSID80350717MBQYKDRORDKJIU-UHFFFAOYSA-NHMS1399M07HTS25644STK792834AKOS0010148194,8-diethoxy-1,3-dimethyl-2-azaazulene
Show more names
ST4074602EU-00130474,8-Diethoxy-1,3-dimethyl-cyclohepta[c]pyrroleAG-664/14116150
Database identifiers
- CAS
6598-12-5- PubChem CID
- 686809
- DTXSID
DTXSID80350717- ChEMBL
CHEMBL4935447- Nikkaji
- J1.074.609D
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 31.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 235
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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