| CAS Number | 1352394-88-7 |
| Catalog Number | AG00HTZ0(AGN-PC-0WNNMP) |
| Chemical Name | 1-Oxo-1,2,3,4-tetrahydroisoquinoline-7-carbonitrile |
| IUPAC Name | 1-oxo-3,4-dihydro-2H-isoquinoline-7-carbonitrile |
| 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 |
| MDL Number | MFCD20923411 |
| Molecular Formula | C10H8N2O |
| Molecular Weight | 172.1833 |
| SMILES | O=C1C2=C(C=CC(=C2)C#N)CCN1 |
| Synonyms | 1-oxo-1,2,3,4-tetrahydroisoquinoline-7-carbonitrile,
1352394-88-7,
7-Cyano-3,4-dihydro-2H-isoquinolin-1-one,
1-Oxo-1,2,3,4-tetrahydro-isoquinoline-7-carbonitrile,
SCHEMBL10285966,
XDOWUVZONFUECH-UHFFFAOYSA-N,
MFCD20923411,
ZINC95348250,
AKOS026730473,
AS-36610,
W-2096,
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| Complexity | 265 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 172.064g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 172.187g/mol |
| Monoisotopic Mass | 172.064g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 52.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1 |
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Certificate of Analysis
Lot Number