1-Oxo-1,2,3,4-tetrahydroisoquinoline-7-carbonitrile - CAS 1352394-88-7
Catalog: |
BB066201 |
Product Name: |
1-Oxo-1,2,3,4-tetrahydroisoquinoline-7-carbonitrile |
CAS: |
1352394-88-7 |
Synonyms: |
1-oxo-1,2,3,4-tetrahydroisoquinoline-7-carbonitrile; 1-oxo-3,4-dihydro-2H-isoquinoline-7-carbonitrile; 7-Cyano-3,4-dihydro-2H-isoquinolin-1-one; 1-Oxo-1,2,3,4-tetrahydro-isoquinoline-7-carbonitrile |
IUPAC Name: | 1-oxo-3,4-dihydro-2H-isoquinoline-7-carbonitrile |
Molecular Weight: | 172.18 |
Molecular Formula: | C10H8N2O |
Canonical SMILES: | C1CNC(=O)C2=C1C=CC(=C2)C#N |
InChI: | InChI=1S/C10H8N2O/c11-6-7-1-2-8-3-4-12-10(13)9(8)5-7/h1-2,5H,3-4H2,(H,12,13) |
InChI Key: | XDOWUVZONFUECH-UHFFFAOYSA-N |
References: | Bock, M., et al. PCT Int. Appl. (2012), WO 2012035078 A1. |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Complexity: | 265 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 172.063662883 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 172.063662883 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 52.9Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1 |
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