| CAS Number | 885273-59-6 |
| Catalog Number | AG00GY85(AGN-PC-0WOJV1) |
| Chemical Name | 3-(2-(Ethoxycarbonyl)-5-nitro-1H-indol-3-yl)acrylic acid |
| IUPAC Name | (E)-3-(2-ethoxycarbonyl-5-nitro-1H-indol-3-yl)prop-2-enoic acid |
| InChI | InChI=1S/C14H12N2O6/c1-2-22-14(19)13-9(4-6-12(17)18)10-7-8(16(20)21)3-5-11(10)15-13/h3-7,15H,2H2,1H3,(H,17,18)/b6-4+ |
| InChI Key | DAKYHZYBCBZETG-GQCTYLIASA-N |
| MDL Number | MFCD04114762 |
| Molecular Formula | C14H12N2O6 |
| Molecular Weight | 304.2549 |
| SMILES | C(C)OC(=O)C=1NC2=CC=C(C=C2C1C=CC(=O)O)[N+](=O)[O-] |
| Synonyms | 885273-59-6,
ETHYL 3-(2-CARBOXY-VINYL)-5-NITRO-1H-INDOLE-2-CARBOXYLATE,
(E)-3-(2-(ETHOXYCARBONYL)-5-NITRO-1H-INDOL-3-YL)ACRYLIC ACID,
ZINC2527017,
4048AJ,
MFCD04114762,
AKOS030631393,
AB18921,
ACN-025236,
CS-0038481,
(E)-3-(2-(thiophen-2-yl)vinyl)-1H-pyrazole,
1070881-42-3,
C14H12N2O6,
ETHYL3- -5-NITRO-1H-INDOLE-2-CARBOXYLATE,
3-(2-(Ethoxycarbonyl)-5-nitro-1H-indol-3-yl)acrylic acid,
|
| Complexity | 486 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 304.07g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 304.258g/mol |
| Monoisotopic Mass | 304.07g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 125A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
GHS Hazard and Precautionary Statements
| Symbol: | |
|
Hazard statements
|
|
|
Precautionary statements
|
|
Certificate of Analysis
Lot Number