| CAS Number | 852879-04-0 |
| Catalog Number | AG01B15K(AGN-PC-06LYP3) |
| Chemical Name | 3-(Cyclopropylcarbamoyl)benzoic acid |
| IUPAC Name | 3-(cyclopropylcarbamoyl)benzoic acid |
| InChI | InChI=1S/C11H11NO3/c13-10(12-9-4-5-9)7-2-1-3-8(6-7)11(14)15/h1-3,6,9H,4-5H2,(H,12,13)(H,14,15) |
| InChI Key | RIYVMGLVUQLYJB-UHFFFAOYSA-N |
| MDL Number | MFCD12173481 |
| Molecular Formula | C11H11NO3 |
| Molecular Weight | 205.2099 |
| SMILES | C1(CC1)NC(=O)C=1C=C(C(=O)O)C=CC1 |
| Synonyms | 3-(cyclopropylcarbamoyl)benzoic acid,
852879-04-0,
SCHEMBL3184904,
N-cyclopropyl-isophthalamic acid,
RIYVMGLVUQLYJB-UHFFFAOYSA-N,
ZINC35347399,
AKOS009497961,
MCULE-5641722943,
NE44393,
Z928188452,
|
| Complexity | 273 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 205.074g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 205.213g/mol |
| Monoisotopic Mass | 205.074g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 66.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number