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Chemical ID: 6199058
Chemical ID:
6199058
Name [?]:
2,6-bis[(1-methylpyrazol-3-yl)methylene]cyclohexan-1-one
SMILES [?]:
Cn1ccc(n1)C=C2CCCC(=Cc3ccn(n3)C)C2=O
InChi [?]:
InChI=1/C16H18N4O/c1-19-8-6-14(17-19)10-12-4-3-5-13(16(12)21)11-15-7-9-20(2)18-15/h6-11H,3-5H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,19,10,9,11,4,15,3,16,7,13,8,12,5,14,20,6,18,2,17,21/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)/rA:21nCNCCCNCCCCCCCCCCNNCCO/rB:s1;s2;d3;s4;s2d5;s5;w7;s8;s9;s10;s11;w12;s13;s14;d15;s16;d14s17;s17;s8s12;d20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H18N4O |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.61915 |
Area: | 487.228 |
Solvation: | -3.56155 |
Coulombic: | -15.3187 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 2 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 282.34 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 1.41 |
LogP (Chemaxon): | 2.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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