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17613-25-1 | 2(1H)-Isoquinolinepropanenitrile, 3,4-dihydro-β-oxo-
CAS No: 17613-25-1 Catalog No: AG0021G7 MDL No:MFCD00278218
Product Description
Catalog Number:
AG0021G7
Chemical Name:
2(1H)-Isoquinolinepropanenitrile, 3,4-dihydro-β-oxo-
CAS Number:
17613-25-1
Molecular Formula:
C12H12N2O
Molecular Weight:
200.2365
MDL Number:
MFCD00278218
IUPAC Name:
3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanenitrile
InChI:
InChI=1S/C12H12N2O/c13-7-5-12(15)14-8-6-10-3-1-2-4-11(10)9-14/h1-4H,5-6,8-9H2
InChI Key:
WLRMVYFXUPKXBY-UHFFFAOYSA-N
SMILES:
N#CCC(=O)N1CCc2c(C1)cccc2
NSC Number:
201565
Properties
Complexity:
291
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
200.095g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
200.241g/mol
Monoisotopic Mass:
200.095g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
44.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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