| CAS Number | 108763-41-3 |
| Catalog Number | AG00IRFM(AGN-PC-0OYTUR) |
| Chemical Name | Methyl (E)-3-(2-(dimethylamino)vinyl)-4-nitrobenzoate |
| IUPAC Name | methyl 3-[2-(dimethylamino)ethenyl]-4-nitrobenzoate |
| InChI | InChI=1S/C12H14N2O4/c1-13(2)7-6-9-8-10(12(15)18-3)4-5-11(9)14(16)17/h4-8H,1-3H3 |
| InChI Key | YNJPBYXXPDXCRM-UHFFFAOYSA-N |
| MDL Number | MFCD06496141 |
| Molecular Formula | C12H14N2O4 |
| Molecular Weight | 250.2506 |
| SMILES | O=C(OC)C1=CC=C([N+]([O-])=O)C(/C=C/N(C)C)=C1 |
| Synonyms | 108763-41-3,
methyl 3-[(E)-2-(dimethylamino)ethenyl]-4-nitrobenzenecarboxylate,
7243-12-1,
methyl 3-(2-dimethylaminoethenyl)-4-nitrobenzoate,
AC1NR37P,
SCHEMBL3970653,
DTXSID20413976,
KS-00001U9C,
AKOS030241035,
MCULE-8630905337,
CID5260608,
Methyl 3-(2-dimethylaminoethenyl)-4-nitro-benzoate,
methyl 3-[2-(dimethylamino)ethenyl]-4-nitrobenzoate,
methyl 3-[(E)-2-(dimethylamino)ethenyl]-4-nitrobenzoate,
143484-14-4,
|
| Complexity | 336 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 250.095g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 250.254g/mol |
| Monoisotopic Mass | 250.095g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 75.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 1 |
| XLogP3 | 2.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number