| CAS Number | 730972-90-4 |
| Catalog Number | AG00FCHR |
| Chemical Name | 2-cyano-3-(2,5-dimethyl-1-propyl-1H-pyrrol-3-yl)prop-2-enoic acid |
| IUPAC Name | 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoic acid |
| InChI | InChI=1S/C13H16N2O2/c1-4-5-15-9(2)6-11(10(15)3)7-12(8-14)13(16)17/h6-7H,4-5H2,1-3H3,(H,16,17) |
| InChI Key | FHQPESYLSVCTMT-UHFFFAOYSA-N |
| MDL Number | MFCD06654946 |
| Molecular Formula | C13H16N2O2 |
| Molecular Weight | 232.2783 |
| SMILES | O=C(O)C(C#N)=CC1=C(C)N(CCC)C(C)=C1 |
| Synonyms | 730972-90-4,
2-cyano-3-(2,5-dimethyl-1-propyl-1H-pyrrol-3-yl)prop-2-enoic acid,
AC1MZF5G,
CTK6E4421,
1164512-84-8,
AKOS034343878,
MCULE-2089685112,
Z44303721,
2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoic acid,
(E)-2-Cyano-3-(2,5-dimethyl-1-propyl-1H-pyrrol-3-yl)acrylic acid,
CID3847076,
2-cyano-3-(2,5-dimethyl-1-propyl-pyrrol-3-yl)prop-2-enoic Acid,
(2E)-2-cyano-3-(2,5-dimethyl-1-propyl-1H-pyrrol-3-yl)acrylic acid,
|
| Complexity | 367 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 232.121g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 232.283g/mol |
| Monoisotopic Mass | 232.121g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 66A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 1 |
| XLogP3 | 2.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number