Basic information
- Standard SMILES
CCOC(=O)c1[nH]c(C=O)c2c1CCCC2- InChIKey
QPTMLXVGVIHKLK-UHFFFAOYSA-N- Molecular formula
- C12H15NO3
- Average molar mass
- 221.25 g/mol
- Monoisotopic mass
- 221.10519334
Names & identifiers
- Preferred name
- 3-formyl-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid ethyl ester
- IUPAC
- ethyl 3-formyl-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate
Names & synonyms
SCHEMBL5830705QPTMLXVGVIHKLK-UHFFFAOYSA-N3-formyl-4,5,6, 7-tetrahydro-2H-isoindole-1-carboxylic acid ethyl ester3-formyl-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid ethyl ester
Database identifiers
- PubChem CID
- 85802480
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 59.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 279
Related reactions
6 records
Compound notes
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