7a-hydroxy-2-oxo-4,5,6,7-tetrahydro-1H-indole-3-carbonitrile
Basic information
- CAS
77311-46-7- Standard SMILES
N#CC1=C2CCCCC2(O)NC1=O- InChIKey
BRXPUVKBOVEUEM-UHFFFAOYSA-N- Molecular formula
- C9H10N2O2
- Average molar mass
- 178.19 g/mol
- Monoisotopic mass
- 178.07422757
Names & identifiers
- Preferred name
- 7a-hydroxy-2-oxo-4,5,6,7-tetrahydro-1H-indole-3-carbonitrile
- IUPAC
- 7a-hydroxy-2-oxo-4,5,6,7-tetrahydro-1H-indole-3-carbonitrile
Names & synonyms
77311-46-7MLS0031160327A-hydroxy-2-oxo-2,4,5,6,7,7a-hexahydro-1H-indole-3-carbonitrile7a-hydroxy-2-oxo-4,5,6,7-tetrahydro-1H-indole-3-carbonitrileNSC341902CHEMBL2133967DTXSID40319209NSC-341902SMR001831590DS-009176
Database identifiers
- CAS
77311-46-7- PubChem CID
- 334822
- DTXSID
DTXSID40319209- ChEMBL
CHEMBL2133967
Properties
Computed structural properties
- XLogP
- -0.3
- Topological polar surface area
- 73.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 350
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Compound notes
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