| CAS Number | 553636-63-8 |
| Catalog Number | AG01AIPJ |
| Chemical Name | 2-(3-methyl-2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzoic acid |
| IUPAC Name | 2-(3-methyl-2,5-dioxopyrrol-1-yl)benzoic acid |
| InChI | InChI=1S/C12H9NO4/c1-7-6-10(14)13(11(7)15)9-5-3-2-4-8(9)12(16)17/h2-6H,1H3,(H,16,17) |
| InChI Key | FGRSEKUPERCZCN-UHFFFAOYSA-N |
| MDL Number | MFCD11643027 |
| Molecular Formula | C12H9NO4 |
| Molecular Weight | 231.2042 |
| SMILES | CC1C(=O)N(C2=C(C(O)=O)C=CC=C2)C(=O)C=1 |
| Synonyms | 2-(3-methyl-2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzoic acid,
553636-63-8,
SCHEMBL8889997,
ZINC37383680,
AKOS009376713,
MCULE-5771046234,
NE35438,
EN300-78668,
2-(2,5-Dioxo-3-methyl-3-pyrroline-1-yl)benzoic acid,
Z1259339995,
CID11264734,
2-(3-methyl-2,5-dioxo-pyrrol-1-yl)benzoic Acid,
|
| Complexity | 413 |
| 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