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15996-74-4 | Benzonitrile, 4-[(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)methyl]-
CAS No: 15996-74-4 Catalog No: AG00HYKP MDL No:MFCD00968196
Product Description
Catalog Number:
AG00HYKP
Chemical Name:
Benzonitrile, 4-[(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)methyl]-
CAS Number:
15996-74-4
Molecular Formula:
C16H10N2O2
Molecular Weight:
262.2628
MDL Number:
MFCD00968196
IUPAC Name:
4-[(1,3-dioxoisoindol-2-yl)methyl]benzonitrile
InChI:
InChI=1S/C16H10N2O2/c17-9-11-5-7-12(8-6-11)10-18-15(19)13-3-1-2-4-14(13)16(18)20/h1-8H,10H2
InChI Key:
PAKQBGKIYWXTMG-UHFFFAOYSA-N
SMILES:
N#Cc1ccc(cc1)CN1C(=O)c2c(C1=O)cccc2
Properties
Complexity:
432
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
262.074g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
262.268g/mol
Monoisotopic Mass:
262.074g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
61.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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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