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53661-31-7 | 3-oxo-2,3,5,6,7,8-hexahydro-4-isoquinolinecarbonitrile
CAS No: 53661-31-7 Catalog No: AG00DD3S MDL No:MFCD00822620
Product Description
Catalog Number:
AG00DD3S
Chemical Name:
3-oxo-2,3,5,6,7,8-hexahydro-4-isoquinolinecarbonitrile
CAS Number:
53661-31-7
Molecular Formula:
C10H10N2O
Molecular Weight:
174.1992
MDL Number:
MFCD00822620
IUPAC Name:
3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
InChI:
InChI=1S/C10H10N2O/c11-5-9-8-4-2-1-3-7(8)6-12-10(9)13/h6H,1-4H2,(H,12,13)
InChI Key:
IGNWFQOCRCXUJK-UHFFFAOYSA-N
SMILES:
N#Cc1c(=O)[nH]cc2c1CCCC2
Properties
Complexity:
368
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
174.079g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
174.203g/mol
Monoisotopic Mass:
174.079g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
52.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6
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