| CAS Number | 179055-13-1 |
| Catalog Number | AG01CB43(AGN-PC-0WAUXY) |
| Chemical Name | 3-[(E)-3-(dimethylamino)-2-propenoyl]benzenecarbonitrile |
| IUPAC Name | 3-[3-(dimethylamino)prop-2-enoyl]benzonitrile |
| InChI | InChI=1S/C12H12N2O/c1-14(2)7-6-12(15)11-5-3-4-10(8-11)9-13/h3-8H,1-2H3 |
| InChI Key | SLKQIWXTDLZLPZ-UHFFFAOYSA-N |
| MDL Number | MFCD00111583 |
| Molecular Formula | C12H12N2O |
| Molecular Weight | 200.2365 |
| SMILES | O=C(C1(=CC(C#N)=CC=C1))C=CN(C)C |
| Synonyms | 145276-31-9,
3-(3-dimethylamino-acryloyl)-benzonitrile,
3-[3-(dimethylamino)prop-2-enoyl]benzonitrile,
179055-13-1,
3-[(E)-3-(dimethylamino)-2-propenoyl]benzenecarbonitrile,
Benzonitrile, 3-[3-(dimethylamino)-1-oxo-2-propen-1-yl]-,
ACMC-20n4gz,
AC1MD5WP,
CTK0G9393,
DTXSID10384484,
SLKQIWXTDLZLPZ-UHFFFAOYSA-N,
KS-00001Y3F,
AKOS016340081,
MCULE-4521688285,
ZINC00143067,
CID2806205,
3-[3-(dimethylamino)-1-oxo-2-propen-1-yl]Benzonitrile,
|
| Complexity | 298 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 200.095g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 200.241g/mol |
| Monoisotopic Mass | 200.095g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 44.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 1 |
| XLogP3 | 1.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number