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Home > Nitro Compounds > 117242-06-5
117242-06-5 | 1(2H)-Isoquinolinone, 3,4-dihydro-4,4-dimethyl-7-nitro-
CAS No: 117242-06-5 Catalog No: AG000DZO MDL No:
Product Description
Catalog Number:
AG000DZO
Chemical Name:
1(2H)-Isoquinolinone, 3,4-dihydro-4,4-dimethyl-7-nitro-
CAS Number:
117242-06-5
Molecular Formula:
C11H12N2O3
Molecular Weight:
220.2246
IUPAC Name:
4,4-dimethyl-7-nitro-2,3-dihydroisoquinolin-1-one
InChI:
InChI=1S/C11H12N2O3/c1-11(2)6-12-10(14)8-5-7(13(15)16)3-4-9(8)11/h3-5H,6H2,1-2H3,(H,12,14)
InChI Key:
KAELIXAZPONYCD-UHFFFAOYSA-N
SMILES:
O=C1NCC(c2c1cc(cc2)[N+](=O)[O-])(C)C
Properties
Complexity:
322
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
220.085g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
220.228g/mol
Monoisotopic Mass:
220.085g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
74.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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