| CAS Number | 18630-93-8 |
| Catalog Number | AG007SCH(AGN-PC-0QF9CF) |
| Chemical Name | 1,3(2H,4H)-Isoquinolinedione,4-(ethoxymethylene)- |
| IUPAC Name | 4-(ethoxymethylidene)isoquinoline-1,3-dione |
| InChI | InChI=1S/C12H11NO3/c1-2-16-7-10-8-5-3-4-6-9(8)11(14)13-12(10)15/h3-7H,2H2,1H3,(H,13,14,15) |
| InChI Key | UPFHOYKZRKIAIQ-UHFFFAOYSA-N |
| MDL Number | MFCD08271808 |
| Molecular Formula | C12H11NO3 |
| Molecular Weight | 217.2206 |
| SMILES | O=C1NC(/C(C2=C1C=CC=C2)=COCC)=O |
| Synonyms | 18630-93-8,
1,3(2H,4H)-Isoquinolinedione,4-(ethoxymethylene)-,
(4Z)-4-(ethoxymethylene)isoquinoline-1,3(2H,4H)-dione,
4-(ethoxymethylene)isoquinoline-1,3(2H,4H)-dione,
CTK4D9206,
CTK8H3788,
AKOS033385575,
MCULE-7909443968,
Z150918398,
4-(ethoxymethylidene)-1,2,3,4-tetrahydroisoquinoline-1,3-dione,
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| Complexity | 335 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 217.074g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 217.224g/mol |
| Monoisotopic Mass | 217.074g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 55.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 1 |
| XLogP3 | 1.3 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number