| CAS Number | 777920-31-7 |
| Catalog Number | AG019X6I |
| Chemical Name | 4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-3-methylbenzoic acid |
| IUPAC Name | 4-(2,5-dioxopyrrol-1-yl)-3-methylbenzoic acid |
| InChI | InChI=1S/C12H9NO4/c1-7-6-8(12(16)17)2-3-9(7)13-10(14)4-5-11(13)15/h2-6H,1H3,(H,16,17) |
| InChI Key | VRQWADPDINCGPI-UHFFFAOYSA-N |
| MDL Number | MFCD06220820 |
| Molecular Formula | C12H9NO4 |
| Molecular Weight | 231.2042 |
| SMILES | CC1=C(N2C(=O)C=CC2=O)C=CC(C(O)=O)=C1 |
| Synonyms | 4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-3-methylbenzoic acid,
777920-31-7,
AC1Q2EJK,
CTK7H1389,
ZINC22222051,
AKOS000146328,
MCULE-3905247222,
NE13127,
EN300-54178,
|
| Complexity | 383 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 231.053g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 231.207g/mol |
| Monoisotopic Mass | 231.053g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 74.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number