Basic information
- CAS
53661-29-3- Standard SMILES
N#Cc1c2c(c(-c3ccccc3)[nH]c1=O)CCCC2- InChIKey
FEVDPUCGQBSYBW-UHFFFAOYSA-N- Molecular formula
- C16H14N2O
- Average molar mass
- 250.29 g/mol
- Monoisotopic mass
- 250.11061307
Names & identifiers
- Preferred name
- 2,3,5,6,7,8-hexahydro-3-oxo-1-phenyl-4-Isoquinolinecarbonitrile
- IUPAC
- 3-oxo-1-phenyl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
Names & synonyms
53661-29-3RefChem:4417532,3,5,6,7,8-hexahydro-3-oxo-1-phenyl-4-Isoquinolinecarbonitrile111-959-03-oxo-1-phenyl-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile3-hydroxy-1-phenyl-5,6,7,8-tetrahydro-4-isoquinolinecarbonitrileMFCD02571745MLS000071315CHEMBL13101603-oxo-1-phenyl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrileSMR000057720SR-01000000606
Show more names
Opera_ID_1112Bionet2_001069Oprea1_119691Oprea1_523604Oprea1_752643HMS1367A13HMS2507G11BDBM50356453
Database identifiers
- CAS
53661-29-3- PubChem CID
- 658196
- ChEMBL
CHEMBL1310160- EC Number
- 111-959-0
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 52.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 512
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P273, P280, P305+P351+P338, P337+P317, P391, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesEye Irrit. 2 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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