| CAS Number | 1094219-66-5 |
| Catalog Number | AG01AAHE(AGN-PC-0WO5FV) |
| Chemical Name | 4-Oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-7-carboxylic acid |
| IUPAC Name | 4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carboxylic acid |
| InChI | InChI=1S/C10H10N2O3/c13-9-3-4-11-7-2-1-6(10(14)15)5-8(7)12-9/h1-2,5,11H,3-4H2,(H,12,13)(H,14,15) |
| InChI Key | RVEFJTNHWHRSDO-UHFFFAOYSA-N |
| MDL Number | MFCD11180938 |
| Molecular Formula | C10H10N2O3 |
| Molecular Weight | 206.1980 |
| SMILES | OC(C1=CC2=C(NCCC(N2)=O)C=C1)=O |
| Synonyms | 4-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-7-carboxylic acid,
1094219-66-5,
AC1Q73UE,
ZINC36895579,
AKOS009308729,
MCULE-7347749092,
NE15058,
EN300-68628,
Z1222331427,
|
| Complexity | 280 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 206.069g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 206.201g/mol |
| Monoisotopic Mass | 206.069g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 78.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number