Basic information
- CAS
57543-76-7- Standard SMILES
COc1cccc2c1C=C(C#N)C(C)O2- InChIKey
IGFGCFIBKZIPKZ-UHFFFAOYSA-N- Molecular formula
- C12H11NO2
- Average molar mass
- 201.22 g/mol
- Monoisotopic mass
- 201.07897859
Names & identifiers
- Preferred name
- 2H-1-Benzopyran-3-carbonitrile, 5-methoxy-2-methyl-
- IUPAC
- 5-methoxy-2-methyl-2H-chromene-3-carbonitrile
- English name
- 5-Methoxy-2-methyl-2H-1-benzopyran-3-carbonitrile
- Molecular formula
- C12H11NO2
- Molecular weight
- 201.22
Names & synonyms
5-Methoxy-2-methyl-2H-1-benzopyran-3-carbonitrileBRN 13769342H-1-BENZOPYRAN-3-CARBONITRILE, 5-METHOXY-2-METHYL-DTXSID809731025-18-07-00380 (Beilstein Handbook Reference)RefChem:268308DTXCID70140055957543-76-7DB-2962225-methoxy-2-methyl-2H-chromene-3-carbonitrile
Database identifiers
- CAS
57543-76-7- PubChem CID
- 42445
- DTXSID
DTXSID80973102- Nikkaji
- J132.064E
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 42.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 315
Physicochemical properties
- Boiling point
- 355.2 · 355.2±42.0 °C(Predicted)
- Density
- 1.18 · 1.18±0.1 g/cm3(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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