| CAS Number | 736949-15-8 |
| Catalog Number | AG019IVW |
| Chemical Name | (2E)-2-Cyano-3-[1-(2-fluorophenyl)-2,5-dimethyl-1h-pyrrol-3-yl]acrylic acid |
| IUPAC Name | 2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid |
| InChI | InChI=1S/C16H13FN2O2/c1-10-7-12(8-13(9-18)16(20)21)11(2)19(10)15-6-4-3-5-14(15)17/h3-8H,1-2H3,(H,20,21) |
| InChI Key | GWHMXMMDGPZBAN-UHFFFAOYSA-N |
| MDL Number | MFCD06655009 |
| Molecular Formula | C16H13FN2O2 |
| Molecular Weight | 284.2850 |
| SMILES | CC1N(C2=C(F)C=CC=C2)C(C)=C(C=C(C(O)=O)C#N)C=1 |
| Synonyms | 2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]prop-2-enoic acid,
736949-15-8,
AC1MWHCN,
CTK7C3864,
CTK8F1665,
AKOS034468457,
MCULE-4082506999,
Z56963433,
2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid,
CID3749229,
2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethyl-pyrrol-3-yl]prop-2-enoic Acid,
(2E)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]acrylic acid,
|
| Complexity | 482 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 284.096g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 284.29g/mol |
| Monoisotopic Mass | 284.096g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 66A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 1 |
| XLogP3 | 3.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number