Chem 2 Cyano 5 Nitroanisole Ncc

Compound 112
  CheckMol                        TMF02:r0:m0
MF=C8H6N2O3 MW=178.15
 13 13  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    0.7646   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5644    0.0353   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2705    2.2703   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0353    3.0232   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5527    3.0350   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0471    4.5289   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5409    4.5407   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3528    5.2818   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    5.2936   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6585    4.5525   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    6.7993   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    8.3050   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5 02  0  1  0  0
  4  6 01  0  1  0  0
  5  7 01  0  1  0  0
  6  8 02  0  1  0  0
  7  9  1  0  0  0  0
  7 10 02  0  1  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  3  0  0  0  0
  8 10 01  0  1  0  0
M  CHG  1   2   1
M  CHG  1   3  -1
M  END

2-Cyano-5-Nitroanisole

₹ 0.00 0.00

Chemical Name - 2-Cyano-5-Nitroanisole
Mol Weight - 178.147
Smiles - COc(cc(cc1)[N+]([O-])=O)c1C#N
InChI - MLIKCKXLGYEGAO-UHFFFAOYSA-N
InChIKey - InChI=1S/C8H6N2O3/c1-13-8-4-7(10(11)12)3-2-6(8)5-9/h2-4H,1H3

Property Name	Property Value
Mol Name	2-Cyano-5-Nitroanisole
Molweight	178.147
Monoisotopic Mass	178.037843
Clogp	0.5036
Clogs	-2.867
H Acceptors	5
Total Surface Area	140.9
Relative Psa	0.38311
Polar Surface Area	78.84
Druglikeness	-11.114
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.61538
Molecular Flexibility	0.38257
Molecular Complexity	0.68786
Fragments	1
Non H Atoms	13
Non Ch Atoms	5
Electronegative Atoms	5
Rotatable Bonds	2
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	3
Acidic Oxygens	1
Smiles	COc(cc(cc1)[N+]([O-])=O)c1C#N
InChIKey	InChI=1S/C8H6N2O3/c1-13-8-4-7(10(11)12)3-2-6(8)5-9/h2-4H,1H3
InChI	MLIKCKXLGYEGAO-UHFFFAOYSA-N

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2-Cyano-5-Nitroanisole