| CAS Number | 179912-34-6 |
| Catalog Number | AG01EL7D(AGN-PC-0K4W2M) |
| Chemical Name | 2-(6-Bromo-4-oxo-3,4-dihydroquinazolin-2-yl)acetonitrile |
| IUPAC Name | 2-(6-bromo-4-oxo-3H-quinazolin-2-yl)acetonitrile |
| InChI | InChI=1S/C10H6BrN3O/c11-6-1-2-8-7(5-6)10(15)14-9(13-8)3-4-12/h1-2,5H,3H2,(H,13,14,15) |
| InChI Key | SGSPRKJTAXCQDE-UHFFFAOYSA-N |
| MDL Number | MFCD05863203 |
| Molecular Formula | C10H6BrN3O |
| Molecular Weight | 264.0781 |
| SMILES | BrC1=CC2=C(N=C(NC2=O)CC#N)C=C1 |
| Synonyms | (6-bromo-4-oxo-3,4-dihydroquinazolin-2-yl)acetonitrile,
179912-34-6,
2-(6-bromo-4-oxo-3,4-dihydroquinazolin-2-yl)acetonitrile,
EN300-33449,
CTK7C9856,
CTK8F1943,
ZINC5626285,
AKOS000126797,
MCULE-6078870936,
NE26137,
(3,4-Dihydro-4-oxo-6-bromoquinazoline-2-yl)acetonitrile,
AC1LR1A4,
AC1Q2575,
CID1415885,
2-(6-bromo-4-oxo-1H-quinazolin-2-yl)acetonitrile,
|
| Complexity | 357 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 262.96942g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 264.08g/mol |
| Monoisotopic Mass | 262.96942g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 65.2Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number