| CAS Number | 51463-17-3 |
| Catalog Number | AG01FS3D(AGN-PC-3H5POG) |
| Chemical Name | 6-Chloroisoquinolin-3(2H)-one |
| IUPAC Name | 6-chloro-2H-isoquinolin-3-one |
| InChI | InChI=1S/C9H6ClNO/c10-8-2-1-6-5-11-9(12)4-7(6)3-8/h1-5H,(H,11,12) |
| InChI Key | PXZUMLJICSZAJJ-UHFFFAOYSA-N |
| MDL Number | MFCD19704646 |
| Molecular Formula | C9H6ClNO |
| Molecular Weight | 179.6030 |
| SMILES | O=C1NC=C2C=CC(Cl)=CC2=C1 |
| Synonyms | 6-Chloroisoquinolin-3(2H)-one,
6-chloroisoquinolin-3-ol,
51463-17-3,
3(2H)-Isoquinolinone, 6-chloro-,
SCHEMBL2748712,
PXZUMLJICSZAJJ-UHFFFAOYSA-N,
ZINC149504223,
AK314297,
N/A,
|
| Complexity | 361 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 179.013791g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 1 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 179.6g/mol |
| Monoisotopic Mass | 179.013791g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 29.1Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number