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39716-44-4 | "6-methyl-2,3,5,6,7,8-hexahydrocinnolin-3-one"
CAS No: 39716-44-4 Catalog No: AG01FMS5 MDL No:MFCD16871344
Product Description
Catalog Number:
AG01FMS5
Chemical Name:
"6-methyl-2,3,5,6,7,8-hexahydrocinnolin-3-one"
CAS Number:
39716-44-4
Molecular Formula:
C9H12N2O
Molecular Weight:
164.2044
MDL Number:
MFCD16871344
IUPAC Name:
6-methyl-5,6,7,8-tetrahydro-2H-cinnolin-3-one
InChI:
InChI=1S/C9H12N2O/c1-6-2-3-8-7(4-6)5-9(12)11-10-8/h5-6H,2-4H2,1H3,(H,11,12)
InChI Key:
NMCBPNYPCRRSQT-UHFFFAOYSA-N
SMILES:
CC1Cc2cc(=O)[nH]nc2CC1
Properties
Complexity:
278
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
164.095g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
164.208g/mol
Monoisotopic Mass:
164.095g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
41.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
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