| CAS Number | 1000932-65-9 |
| Catalog Number | AG019LFK |
| Chemical Name | 3-[N-(prop-2-yn-1-yl)acetamido]benzoic acid |
| IUPAC Name | 3-[acetyl(prop-2-ynyl)amino]benzoic acid |
| InChI | InChI=1S/C12H11NO3/c1-3-7-13(9(2)14)11-6-4-5-10(8-11)12(15)16/h1,4-6,8H,7H2,2H3,(H,15,16) |
| InChI Key | HKNFADKILNIINJ-UHFFFAOYSA-N |
| MDL Number | MFCD09971392 |
| Molecular Formula | C12H11NO3 |
| Molecular Weight | 217.2206 |
| SMILES | CC(N(C1=CC(C(O)=O)=CC=C1)CC#C)=O |
| Synonyms | 3-[N-(prop-2-yn-1-yl)acetamido]benzoic acid,
3-[acetyl(prop-2-ynyl)amino]benzoic acid,
EN300-31097,
1000932-65-9,
AC1Q1K87,
CTK5J0727,
ZINC20281939,
AKOS034314861,
MCULE-5984484601,
NE55198,
|
| Complexity | 328 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 217.074g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 217.224g/mol |
| Monoisotopic Mass | 217.074g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 57.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number