| CAS Number | 953888-81-8 |
| Catalog Number | AG01AAEY |
| Chemical Name | 1-(4-cyanophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid |
| IUPAC Name | 1-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carboxylic acid |
| InChI | InChI=1S/C14H12N2O2/c1-9-7-13(14(17)18)10(2)16(9)12-5-3-11(8-15)4-6-12/h3-7H,1-2H3,(H,17,18) |
| InChI Key | ORSXGNINDOCEIA-UHFFFAOYSA-N |
| MDL Number | MFCD09729345 |
| Molecular Formula | C14H12N2O2 |
| Molecular Weight | 240.2573 |
| SMILES | CC1N(C2=CC=C(C#N)C=C2)C(C)=C(C(O)=O)C=1 |
| Synonyms | 1-(4-cyanophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid,
953888-81-8,
EN300-68405,
AC1Q2HQ3,
CTK7C7828,
ZINC22167086,
AKOS000138051,
MCULE-1071641852,
NE36690,
SEL10023273,
Z1259273180,
|
| Complexity | 365 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 240.09g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 240.262g/mol |
| Monoisotopic Mass | 240.09g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 66A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number