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854137-77-2 | ISOXAZOL-5-YLACETONITRILE
CAS No: 854137-77-2 Catalog No: AG00G59X MDL No:MFCD07311004
Product Description
Catalog Number:
AG00G59X
Chemical Name:
ISOXAZOL-5-YLACETONITRILE
CAS Number:
854137-77-2
Molecular Formula:
C5H4N2O
Molecular Weight:
108.0981
MDL Number:
MFCD07311004
IUPAC Name:
2-(1,2-oxazol-5-yl)acetonitrile
InChI:
InChI=1S/C5H4N2O/c6-3-1-5-2-4-7-8-5/h2,4H,1H2
InChI Key:
BPWRJQAETMUBEX-UHFFFAOYSA-N
SMILES:
C(c1ccno1)C#N
Properties
Complexity:
115
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
108.032g/mol
Formal Charge:
0
Heavy Atom Count:
8
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
108.1g/mol
Monoisotopic Mass:
108.032g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
49.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.1
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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