| CAS Number | 731002-11-2 |
| Catalog Number | AG00ICCW(AGN-PC-0WR4FF) |
| Chemical Name | (2E)-2-Cyano-3-[2,5-dimethyl-1-(3-methylbutyl)-1h-pyrrol-3-yl]acrylic acid |
| IUPAC Name | 2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoic acid |
| InChI | InChI=1S/C15H20N2O2/c1-10(2)5-6-17-11(3)7-13(12(17)4)8-14(9-16)15(18)19/h7-8,10H,5-6H2,1-4H3,(H,18,19) |
| InChI Key | JAHBSGYGDLNZDD-UHFFFAOYSA-N |
| MDL Number | MFCD06655019 |
| Molecular Formula | C15H20N2O2 |
| Molecular Weight | 260.3315 |
| SMILES | CC(CCN1C(C)=C(C=C(C(O)=O)C#N)C=C1C)C |
| Synonyms | 731002-11-2,
2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)-1H-pyrrol-3-yl]prop-2-enoic acid,
AC1MOHNG,
CTK7C3867,
CTK8F1666,
2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoic Acid,
AKOS034467583,
MCULE-6703208182,
Z56948309,
CID3369280,
(2E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)-1H-pyrrol-3-yl]acrylic acid,
|
| Complexity | 406 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 260.152g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 260.337g/mol |
| Monoisotopic Mass | 260.152g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 66A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 1 |
| XLogP3 | 3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number