| CAS Number | 153646-24-3 |
| Catalog Number | AG01A45W |
| Chemical Name | methyl 3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-2-oxopropanoate |
| IUPAC Name | methyl 3-(1,3-dioxoisoindol-2-yl)-2-oxopropanoate |
| InChI | InChI=1S/C12H9NO5/c1-18-12(17)9(14)6-13-10(15)7-4-2-3-5-8(7)11(13)16/h2-5H,6H2,1H3 |
| InChI Key | CRFRUUGFDCLUOV-UHFFFAOYSA-N |
| MDL Number | MFCD23144250 |
| Molecular Formula | C12H9NO5 |
| Molecular Weight | 247.2036 |
| SMILES | COC(C(CN1C(=O)C2=C(C=CC=C2)C1=O)=O)=O |
| Synonyms | 153646-24-3,
methyl 3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-2-oxopropanoate,
methyl 3-(1,3-dioxoisoindolin-2-yl)-2-oxopropanoate,
SCHEMBL877582,
CTK6I6969,
CRFRUUGFDCLUOV-UHFFFAOYSA-N,
ZINC36468230,
NE26391,
A1-09410,
methyl 3-(1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl)-2-oxopropanoate,
CID11831747,
Methyl 3-(1,3-dioxoisoindol-2-yl)-2-oxo-propanoate,
|
| Complexity | 393 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 247.048g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 247.206g/mol |
| Monoisotopic Mass | 247.048g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 80.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number