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Home > Nitro Compounds > 78634-31-8
78634-31-8 | 3(2H)-Isoquinolinone, 1,4-dihydro-2-methyl-1-(3-nitrophenyl)-
CAS No: 78634-31-8 Catalog No: AG005K2M MDL No:
Product Description
Catalog Number:
AG005K2M
Chemical Name:
3(2H)-Isoquinolinone, 1,4-dihydro-2-methyl-1-(3-nitrophenyl)-
CAS Number:
78634-31-8
Molecular Formula:
C16H14N2O3
Molecular Weight:
282.2940
IUPAC Name:
2-methyl-1-(3-nitrophenyl)-1,4-dihydroisoquinolin-3-one
InChI:
InChI=1S/C16H14N2O3/c1-17-15(19)10-11-5-2-3-8-14(11)16(17)12-6-4-7-13(9-12)18(20)21/h2-9,16H,10H2,1H3
InChI Key:
CLCPGRMLGDILOE-UHFFFAOYSA-N
SMILES:
O=C1Cc2ccccc2C(N1C)c1cccc(c1)[N+](=O)[O-]
Properties
Complexity:
420
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
282.1g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
282.299g/mol
Monoisotopic Mass:
282.1g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
66.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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