Chem Trans 4 Methyl Cyclohexyl Isocyanate Pacific

Compound 102
  CheckMol                        TMF02:r0:m0
MF=C8H13NO MW=139.20
 10 10  0  1  1               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    1.5143   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0237    3.0286   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659    3.7858   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2540    5.3001   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5554    3.0523   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5436    6.0572   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8449    3.8094   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8331    5.3119   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1226    6.0690   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  1  0  0
  4  6  1  0  1  0  0
  5  7  1  0  1  0  0
  6  8  1  0  1  0  0
  7  9  1  0  1  0  0
  9 10  1  6  0  0  0
  8  9  1  0  1  0  0
M  END

Trans 4-Methyl Cyclohexyl Isocyanate

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Chemical Name - Trans 4-Methyl Cyclohexyl Isocyanate
Mol Weight - 139.197
Smiles - C[C@H](CC1)CC[C@@H]1N=C=O

Property Name	Property Value
Mol Name	Trans 4-Methyl Cyclohexyl Isocyanate
Molweight	139.197
Monoisotopic Mass	139.099714
Clogp	1.5846
Clogs	-2.42
H Acceptors	2
Total Surface Area	122.62
Relative Psa	0.20021
Polar Surface Area	29.43
Druglikeness	-6.5376
Mutagenic	low
Tumorigenic	low
Reproductive Effective	low
Irritant	low
Shape Index	0.8
Molecular Flexibility	0.13715
Molecular Complexity	0.57807
Fragments	1
Non H Atoms	10
Non Ch Atoms	2
Electronegative Atoms	2
Rotatable Bonds	1
Rings Closures	1
Small Rings	1
Sp3 Atoms	7
Symmetric Atoms	2
Basic Nitrogens	1
Smiles	C[C@H](CC1)CC[C@@H]1N=C=O
InChIKey	InChI=1S/C8H13NO/c1-7-2-4-8(5-3-7)9-6-10/h7-8H,2-5H2,1H3
InChI	SWSXEZOUBBVKCO-UHFFFAOYSA-N

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1 - Trans 4-Methyl Cyclohexyl Isocyanate
2 - Trans 4-Methyl Cyclohexyl Isocyanate

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Trans 4-Methyl Cyclohexyl Isocyanate