| CAS Number | 652997-67-6 |
| Catalog Number | AG019EKH(AGN-PC-0OF6KR) |
| Chemical Name | 2-Propenoic acid, 3-(4-cyano-2-nitrophenyl)-, ethyl ester, (2E)- |
| IUPAC Name | ethyl 3-(4-cyano-2-nitrophenyl)prop-2-enoate |
| InChI | InChI=1S/C12H10N2O4/c1-2-18-12(15)6-5-10-4-3-9(8-13)7-11(10)14(16)17/h3-7H,2H2,1H3 |
| InChI Key | WMFKQJPKYJSLNX-UHFFFAOYSA-N |
| MDL Number | MFCD30185066 |
| Molecular Formula | C12H10N2O4 |
| Molecular Weight | 246.2188 |
| SMILES | CCOC(=O)/C=C/c1ccc(cc1[N+](=O)[O-])C#N |
| Synonyms | Ethyl 3-(4-cyano-2-nitrophenyl)acrylate,
652997-67-6,
CTK1J7551,
DTXSID60720176,
Ethyl 3-(4-cyano-2-nitrophenyl)prop-2-enoate,
2-Propenoic acid, 3-(4-cyano-2-nitrophenyl)-, ethyl ester, (2E)-,
(E)-Ethyl 3-(4-cyano-2-nitrophenyl)acrylate,
104291-52-3,
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| Complexity | 391 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 246.064g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 246.222g/mol |
| Monoisotopic Mass | 246.064g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 95.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 1 |
| XLogP3 | 2.1 |
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Certificate of Analysis
Lot Number