| CAS Number | 33403-37-1 |
| Catalog Number | AG00CLW9(AGN-PC-0R8Y8P) |
| Chemical Name | Nornidulin |
| IUPAC Name | 10-[(E)-but-2-en-2-yl]-1,3,9-trichloro-2,8-dihydroxy-4,7-dimethylbenzo[b][1,4]benzodioxepin-6-one |
| InChI | InChI=1S/C19H15Cl3O5/c1-5-6(2)9-12(21)14(23)7(3)10-17(9)26-18-13(22)15(24)11(20)8(4)16(18)27-19(10)25/h5,23-24H,1-4H3/b6-5+ |
| InChI Key | IPRVFRVWTIJUML-AATRIKPKSA-N |
| MDL Number | MFCD14635390 |
| Molecular Formula | C19H15Cl3O5 |
| Molecular Weight | 429.6784 |
| SMILES | CC1=C(O)C(Cl)=C(/C(C)=CC)C2=C1OC(C3=C(C(Cl)=C(O)C(Cl)=C3C)O2)=O |
| Synonyms | 33403-37-1,
MFCD14635390,
ZINC238791455,
NORNIDULIN,
|
| Complexity | 614 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 427.999g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 27 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 429.674g/mol |
| Monoisotopic Mass | 427.999g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 76A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 6.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number