| CAS Number | 117030-69-0 |
| Catalog Number | AG0091MH(AGN-PC-01P65I) |
| Chemical Name | 2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine-7-carboxylic acid |
| IUPAC Name | 2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylic acid |
| InChI | InChI=1S/C11H11NO3/c13-10-3-1-2-7-6-8(11(14)15)4-5-9(7)12-10/h4-6H,1-3H2,(H,12,13)(H,14,15) |
| InChI Key | WVABYIKIASMFFY-UHFFFAOYSA-N |
| MDL Number | MFCD10006181 |
| Molecular Formula | C11H11NO3 |
| Molecular Weight | 205.2099 |
| SMILES | OC(C1=CC2=C(NC(CCC2)=O)C=C1)=O |
| Synonyms | 2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine-7-carboxylic acid,
117030-69-0,
2-oxo-2,3,4,5-tetrahydro-1h-benzo[b]azepine-7-carboxylic acid,
AC1Q73TZ,
SCHEMBL940361,
CTK7H3832,
ZINC11730082,
AKOS009166056,
MCULE-2384548550,
NE60415,
EN300-37288,
Z291280256,
|
| Complexity | 277 |
| 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 | 1 |
| Topological Polar Surface Area | 66.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number