Chem 3 Cyclopropyl 5 Isocyanatoisoxazole Dsrpl

Compound 110
  CheckMol                        TMF02:r0:m0
MF=C7H6N2O2 MW=150.14
 11 12  0  2  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8961    1.2262   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7921    2.4524   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    3.8318   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.9454    5.1405   -0.0000 O   0 00  0  0  0  0  0  0  0  0  0  0
    0.2594    4.1501   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.9550    6.2606   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    0.4009    5.6475   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.6860    6.4021   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1716    6.4138   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    7.7108   -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
  3  4  1  0  0  0  0
  4  5 01  0  1  0  0
  4  6 02  0  1  0  0
  5  7 01  0  1  0  0
  6  8 01  0  1  0  0
  8  9  1  0  0  0  0
  9 10  1  0  1  0  0
  9 11  1  0  1  0  0
  7  8 02  0  1  0  0
 10 11  1  0  1  0  0
M  END

3-cyclopropyl-5-isocyanatoisoxazole

₹ 0.00 0.00

Chemical Name - 3-cyclopropyl-5-isocyanatoisoxazole
Mol Weight - 150.137
Smiles - O=C=Nc1cc(C2CC2)no1

Property Name	Property Value
Mol Name	3-cyclopropyl-5-isocyanatoisoxazole
Molweight	150.137
Monoisotopic Mass	150.042928
Clogp	1.0002
Clogs	-2.451
H Acceptors	4
Total Surface Area	118.55
Relative Psa	0.41864
Polar Surface Area	55.46
Druglikeness	-3.5785
Mutagenic	low
Tumorigenic	low
Reproductive Effective	low
Irritant	low
Shape Index	0.72727
Molecular Flexibility	0.40997
Molecular Complexity	0.62294
Fragments	1
Non H Atoms	11
Non Ch Atoms	4
Electronegative Atoms	4
Rotatable Bonds	2
Rings Closures	2
Small Rings	2
Aromatic Rings	1
Aromatic Atoms	5
Sp3 Atoms	3
Symmetric Atoms	1
Aromatic Nitrogens	1
Smiles	O=C=Nc1cc(C2CC2)no1
InChIKey	InChI=1S/C7H6N2O2/c10-4-8-7-3-6(9-11-7)5-1-2-5/h3,5H,1-2H2
InChI	WCMCKOGFNSLEKZ-UHFFFAOYSA-N

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3-cyclopropyl-5-isocyanatoisoxazole