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247206-80-0 | Benzenepropanenitrile, 3-iodo-β-oxo-
CAS No: 247206-80-0 Catalog No: AG002P75 MDL No:MFCD04114350
Product Description
Catalog Number:
AG002P75
Chemical Name:
Benzenepropanenitrile, 3-iodo-β-oxo-
CAS Number:
247206-80-0
Molecular Formula:
C9H6INO
Molecular Weight:
271.0545
MDL Number:
MFCD04114350
IUPAC Name:
3-(3-iodophenyl)-3-oxopropanenitrile
InChI:
InChI=1S/C9H6INO/c10-8-3-1-2-7(6-8)9(12)4-5-11/h1-3,6H,4H2
InChI Key:
RFIKLEHQZPGRIM-UHFFFAOYSA-N
SMILES:
N#CCC(=O)c1cccc(c1)I
Properties
Complexity:
218
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
270.949g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
271.057g/mol
Monoisotopic Mass:
270.949g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
40.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
Literature
| Title | Journal |
|---|---|
| De novo parallel design, synthesis and evaluation of inhibitors against the reverse transcriptase of human immunodeficiency virus type-1 and drug-resistant variants. | Journal of medicinal chemistry 20070517 |
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