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17012-30-5 | 4-Isoquinolinecarbonitrile, 2,3,5,6,7,8-hexahydro-1-methyl-3-oxo-
CAS No: 17012-30-5 Catalog No: AG007UF6 MDL No:
Product Description
Catalog Number:
AG007UF6
Chemical Name:
4-Isoquinolinecarbonitrile, 2,3,5,6,7,8-hexahydro-1-methyl-3-oxo-
CAS Number:
17012-30-5
Molecular Formula:
C11H12N2O
Molecular Weight:
188.2258
IUPAC Name:
1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
InChI:
InChI=1S/C11H12N2O/c1-7-8-4-2-3-5-9(8)10(6-12)11(14)13-7/h2-5H2,1H3,(H,13,14)
InChI Key:
UELWLLSJFNZKKZ-UHFFFAOYSA-N
SMILES:
N#Cc1c(=O)[nH]c(c2c1CCCC2)C
Properties
Complexity:
406
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
188.095g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
188.23g/mol
Monoisotopic Mass:
188.095g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
52.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
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 |
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
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