| CAS Number | 410538-30-6 |
| Catalog Number | AG01A23B(AGN-PC-0N3SEU) |
| Chemical Name | 2-(Prop-2-yn-1-yl)-1,2,3,4-tetrahydroisoquinoline-1,3-dione |
| IUPAC Name | 2-prop-2-ynyl-4H-isoquinoline-1,3-dione |
| InChI | InChI=1S/C12H9NO2/c1-2-7-13-11(14)8-9-5-3-4-6-10(9)12(13)15/h1,3-6H,7-8H2 |
| InChI Key | YZYPZVSAWSEQEP-UHFFFAOYSA-N |
| MDL Number | MFCD14631783 |
| Molecular Formula | C12H9NO2 |
| Molecular Weight | 199.2054 |
| SMILES | C#CCN1C(=O)CC2=CC=CC=C2C1=O |
| Synonyms | 2-(prop-2-yn-1-yl)-1,2,3,4-tetrahydroisoquinoline-1,3-dione,
410538-30-6,
ZINC38761882,
NE15807,
EN300-115930,
2-(2-propynyl)-1,3(2H,4H)-isoquinolinedione,
CID10397859,
2-prop-2-ynyl-4H-isoquinoline-1,3-dione,
|
| Complexity | 339 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 199.063g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 199.209g/mol |
| Monoisotopic Mass | 199.063g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 37.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number