| CAS Number | 732291-32-6 |
| Catalog Number | AG019IO3 |
| Chemical Name | 2-cyano-3-{2,5-dimethyl-1-[(oxolan-2-yl)methyl]-1H-pyrrol-3-yl}prop-2-enoic acid |
| IUPAC Name | 2-cyano-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]prop-2-enoic acid |
| InChI | InChI=1S/C15H18N2O3/c1-10-6-12(7-13(8-16)15(18)19)11(2)17(10)9-14-4-3-5-20-14/h6-7,14H,3-5,9H2,1-2H3,(H,18,19) |
| InChI Key | ZUEPDPWATBVSFH-UHFFFAOYSA-N |
| MDL Number | MFCD06654948 |
| Molecular Formula | C15H18N2O3 |
| Molecular Weight | 274.3150 |
| SMILES | CC1N(CC2OCCC2)C(C)=C(C=C(C(O)=O)C#N)C=1 |
| Synonyms | 732291-32-6,
2-cyano-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)-1H-pyrrol-3-yl]prop-2-enoic acid,
AC1MVXPK,
CTK7C3866,
CTK8F1669,
2-cyano-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]prop-2-enoic Acid,
AKOS034343883,
MCULE-5086861892,
Z44303781,
2-cyano-3-{2,5-dimethyl-1-[(oxolan-2-yl)methyl]-1H-pyrrol-3-yl}prop-2-enoic acid,
CID3715204,
(2E)-2-cyano-3-[2,5-dimethyl-1-(tetrahydrofuran-2-ylmethyl)-1H-pyrrol-3-yl]acrylic acid,
|
| Complexity | 451 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 274.132g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 274.32g/mol |
| Monoisotopic Mass | 274.132g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 75.2A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 1 |
| XLogP3 | 1.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number