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13610-48-5 | (2-oxo-1,3-benzoxazol-3(2H)-yl)acetonitrile
CAS No: 13610-48-5 Catalog No: AG00AJGG MDL No:MFCD00268741
Product Description
Catalog Number:
AG00AJGG
Chemical Name:
(2-oxo-1,3-benzoxazol-3(2H)-yl)acetonitrile
CAS Number:
13610-48-5
Molecular Formula:
C9H6N2O2
Molecular Weight:
174.1561
MDL Number:
MFCD00268741
IUPAC Name:
2-(2-oxo-1,3-benzoxazol-3-yl)acetonitrile
InChI:
InChI=1S/C9H6N2O2/c10-5-6-11-7-3-1-2-4-8(7)13-9(11)12/h1-4H,6H2
InChI Key:
PLMOULRJKCIGCA-UHFFFAOYSA-N
SMILES:
N#CCn1c(=O)oc2c1cccc2
Properties
Complexity:
268
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
174.043g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
174.159g/mol
Monoisotopic Mass:
174.043g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
53.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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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