| CAS Number | 743440-33-7 |
| Catalog Number | AG019J99 |
| Chemical Name | 2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethyl-1H-pyrrol-3-yl]prop-2-enoic acid |
| IUPAC Name | 2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid |
| InChI | InChI=1S/C14H18N2O3/c1-9-5-12(6-13(7-15)14(17)18)11(3)16(9)10(2)8-19-4/h5-6,10H,8H2,1-4H3,(H,17,18) |
| InChI Key | ADCFQGFVVSLIGN-UHFFFAOYSA-N |
| MDL Number | MFCD07287072 |
| Molecular Formula | C14H18N2O3 |
| Molecular Weight | 262.3043 |
| SMILES | COCC(N1C(C)=C(C=C(C(O)=O)C#N)C=C1C)C |
| Synonyms | 2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethyl-1H-pyrrol-3-yl]prop-2-enoic acid,
743440-33-7,
AC1MYF4U,
CTK7B2531,
AKOS034448656,
MCULE-3089530773,
Z55928946,
2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid,
CID3855718,
(2Z)-2-cyano-3-[1-(2-methoxy-1-methylethyl)-2,5-dimethyl-1H-pyrrol-3-yl]acrylic acid,
2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethyl-pyrrol-3-yl]prop-2-enoic Acid,
|
| Complexity | 410 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 262.132g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 262.309g/mol |
| Monoisotopic Mass | 262.132g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 75.2A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 1 |
| XLogP3 | 1.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number