Basic information
- CAS
94930-44-6- Standard SMILES
COc1ccc(OC)c2c1C(=O)OC2C#N- InChIKey
PALHEWBHKNLROA-UHFFFAOYSA-N- Molecular formula
- C11H9NO4
- Average molar mass
- 219.19 g/mol
- Monoisotopic mass
- 219.05315777
Names & identifiers
- Preferred name
- 1-Isobenzofurancarbonitrile, 1,3-dihydro-4,7-dimethoxy-3-oxo-
- IUPAC
- 4,7-dimethoxy-3-oxo-1H-2-benzofuran-1-carbonitrile
Names & synonyms
94930-44-61-Isobenzofurancarbonitrile, 1,3-dihydro-4,7-dimethoxy-3-oxo-DTXSID90458738RefChem:231115DTXCID804095574,7-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-carbonitrile
Database identifiers
- CAS
94930-44-6- PubChem CID
- 11206752
- DTXSID
DTXSID90458738- Nikkaji
- J1.718.422I
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 68.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 334
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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