5H-Benzocycloheptene-5-propanenitrile, 6,7,8,9-tetrahydro-6-oxo-2,3,4-trimethoxy-
Basic information
- CAS
49562-02-9- Standard SMILES
COc1cc2c(c(OC)c1OC)C(CCC#N)C(=O)CCC2- InChIKey
BMGISZRUMBTXKH-UHFFFAOYSA-N- Molecular formula
- C17H21NO4
- Average molar mass
- 303.35 g/mol
- Monoisotopic mass
- 303.14705815
Names & identifiers
- Preferred name
- 5H-Benzocycloheptene-5-propanenitrile, 6,7,8,9-tetrahydro-6-oxo-2,3,4-trimethoxy-
- IUPAC
- 3-(2,3,4-trimethoxy-6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-5-yl)propanenitrile
Names & synonyms
BRN 26721716,7,8,9-Tetrahydro-6-oxo-2,3,4-trimethoxy-5H-benzocycloheptene-5-propanenitrile49562-02-95-beta-Cyanopropyl-6-oxo-2,3,4-trimethoxybenzocycloheptane4-10-00-04045 (Beilstein Handbook Reference)5H-Benzocycloheptene-5-propanenitrile, 6,7,8,9-tetrahydro-6-oxo-2,3,4-trimethoxy-RefChem:305375DTXSID309642673-(2,3,4-trimethoxy-6-oxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)propanenitrile
Database identifiers
- CAS
49562-02-9- PubChem CID
- 206307
- DTXSID
DTXSID30964267
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 68.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 430
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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