| CAS Number | 1178118-95-0 |
| Catalog Number | AG01BEPD |
| Chemical Name | 4-(2,5-dioxopyrrolidin-1-yl)-3-nitrobenzoic acid |
| IUPAC Name | 4-(2,5-dioxopyrrolidin-1-yl)-3-nitrobenzoic acid |
| InChI | InChI=1S/C11H8N2O6/c14-9-3-4-10(15)12(9)7-2-1-6(11(16)17)5-8(7)13(18)19/h1-2,5H,3-4H2,(H,16,17) |
| InChI Key | LJVDQTJIIKNHEW-UHFFFAOYSA-N |
| MDL Number | MFCD12567651 |
| Molecular Formula | C11H8N2O6 |
| Molecular Weight | 264.1910 |
| SMILES | OC(C1=CC([N+]([O-])=O)=C(N2C(=O)CCC2=O)C=C1)=O |
| Synonyms | 4-(2,5-dioxopyrrolidin-1-yl)-3-nitrobenzoic acid,
1178118-95-0,
ZINC37395258,
AKOS009094090,
MCULE-8103081876,
NE37482,
Z197190234,
|
| Complexity | 427 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 264.038g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 264.193g/mol |
| Monoisotopic Mass | 264.038g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 121A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.1 |
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Certificate of Analysis
Lot Number