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Chemical ID: 6684225
Chemical ID:
6684225
Name [?]:
5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethyl-cyclohexane
SMILES [?]:
CC1(CC(CC(C1)(C)CN=C=O)N=C=O)C
InChi [?]:
InChI=1/C12H18N2O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15/h10H,4-7H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,16,8,3,5,7,9,11,14,4,2,6,10,13,12,15/E:(1,2)/rA:16cCCCCCCCCCNCONCOC/rB:s1;s2;s3;s4;s5;s2s6;s6;s6;s9;d10;d11;s4;d13;d14;s2;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H18N2O2 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.85168 |
Area: | 424.974 |
Solvation: | -1.77268 |
Coulombic: | -24.494 |
Bond Count [?]
All: | 16 |
Single: | 12 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 222.284 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.82 |
LogP (Chemaxon): | 1.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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