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Home > Indoles and Oxindole > 4656-94-4
4656-94-4 | 1H-Isoindole-1,3(2H)-dione, 2-(3-phenyl-2-propynyl)-
CAS No: 4656-94-4 Catalog No: AG00724W MDL No:
Product Description
Catalog Number:
AG00724W
Chemical Name:
1H-Isoindole-1,3(2H)-dione, 2-(3-phenyl-2-propynyl)-
CAS Number:
4656-94-4
Molecular Formula:
C17H11NO2
Molecular Weight:
261.2747
IUPAC Name:
2-(3-phenylprop-2-ynyl)isoindole-1,3-dione
InChI:
InChI=1S/C17H11NO2/c19-16-14-10-4-5-11-15(14)17(20)18(16)12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-11H,12H2
InChI Key:
QRHYSSAEQODXJW-UHFFFAOYSA-N
SMILES:
O=C1N(CC#Cc2ccccc2)C(=O)c2c1cccc2
Properties
Complexity:
440
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
261.079g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
261.28g/mol
Monoisotopic Mass:
261.079g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
37.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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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