4-Bromo-2(3H)-benzoxazolone - CAS 14022-96-9
Catalog: |
BB073969 |
Product Name: |
4-Bromo-2(3H)-benzoxazolone |
CAS: |
14022-96-9 |
Synonyms: |
4-bromo-2,3-dihydro-1,3-benzoxazol-2-one; 4-bromobenzo[d]oxazol-2(3H)-one; 4-bromo-3H-1,3-benzoxazol-2-one; 4-Bromobenzo[d]oxazol-2-ol |
IUPAC Name: | 4-bromo-3H-1,3-benzoxazol-2-one |
Molecular Weight: | 214.02 |
Molecular Formula: | C7H4BrNO2 |
Canonical SMILES: | C1=CC2=C(C(=C1)Br)NC(=O)O2 |
InChI: | InChI=1S/C7H4BrNO2/c8-4-2-1-3-5-6(4)9-7(10)11-5/h1-3H,(H,9,10) |
InChI Key: | PGXJMHBTSZQHDD-UHFFFAOYSA-N |
References: | Bach, A., et al. J. Med. Chem., 58, 9258-9272 (2015). |
Complexity: | 185 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 212.94254 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 212.94254 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 38.3Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.8 |
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