| CAS Number | 649557-55-1 |
| Catalog Number | AG00ETQR(AGN-PC-0TEKI5) |
| Chemical Name | Ethyl 4-(4-cyanophenyl)-2,4-dioxobutanoate |
| IUPAC Name | ethyl 4-(4-cyanophenyl)-2,4-dioxobutanoate |
| InChI | InChI=1S/C13H11NO4/c1-2-18-13(17)12(16)7-11(15)10-5-3-9(8-14)4-6-10/h3-6H,2,7H2,1H3 |
| InChI Key | NAFLGJUISVNDKT-UHFFFAOYSA-N |
| MDL Number | MFCD03411527 |
| Molecular Formula | C13H11NO4 |
| Molecular Weight | 245.2307 |
| SMILES | CCOC(=O)C(=O)CC(=O)C1=CC=C(C=C1)C#N |
| Synonyms | Ethyl 4-(4-cyanophenyl)-2,4-dioxobutanoate,
649557-55-1,
SCHEMBL934877,
NAFLGJUISVNDKT-UHFFFAOYSA-N,
KM0892,
AKOS000210638,
ZINC100010051,
BP-11834,
OR322988,
BC4160976,
EN300-183031,
I01-8597,
4-(4-cyano-phenyl)-2,4-dioxo-butyric acid ethyl ester,
CID10538314,
Ethyl 4-(4-cyanophenyl)-2,4-dioxo-butanoate,
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| Complexity | 385 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 245.069g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 245.234g/mol |
| Monoisotopic Mass | 245.069g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 84.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.6 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number