Basic information
- CAS
100449-14-7- Standard SMILES
COc1ccc2c(c1OC)CCC2C#N- InChIKey
GTBOZNQVSQMVJH-UHFFFAOYSA-N- Molecular formula
- C12H13NO2
- Average molar mass
- 203.24 g/mol
- Monoisotopic mass
- 203.09462866
Names & identifiers
- Preferred name
- 4,5-Dimethoxy-2,3-dihydro-1H-indene-1-carbonitrile
- IUPAC
- 4,5-dimethoxy-2,3-dihydro-1H-indene-1-carbonitrile
- English name
- 2,3-DIHYDRO-4,5-DIMETHOXY-1H-INDENE-1-CARBONITRILE
- Molecular formula
- C12H13NO2
- Molecular weight
- 203.24
Names & synonyms
100449-14-74,5-Dimethoxy-2,3-dihydro-1H-indene-1-carbonitrileDTXSID605446372,3-DIHYDRO-4,5-DIMETHOXY-1H-INDENE-1-CARBONITRILE1H-Indene-1-carbonitrile, 2,3-dihydro-4,5-dimethoxy-
Database identifiers
- CAS
100449-14-7- PubChem CID
- 13596015
- DTXSID
DTXSID60544637
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 42.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 270
Physicochemical properties
- Melting point
- 68 · 68-70 °C(Solv: ethanol (64-17-5))
- Boiling point
- 365.3 · 365.3±42.0 °C(Predicted)
- Density
- 1.15 · 1.15±0.1 g/cm3(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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