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Chemical ID: 4369757
Chemical ID:
4369757
Name [?]:
4-(4-chloro-3,5-dimethyl-phenoxy)benzene-1,2-dicarbonitrile
SMILES [?]:
Cc1cc(cc(c1Cl)C)Oc2ccc(c(c2)C#N)C#N
InChi [?]:
InChI=1/C16H11ClN2O/c1-10-5-15(6-11(2)16(10)17)20-14-4-3-12(8-18)13(7-14)9-19/h3-7H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,9,13,12,3,5,16,19,17,2,6,14,15,11,4,7,8,20,18,10/E:(1,2)(5,6)(10,11)/rA:20nCCCCCCCClCOCCCCCCCNCN/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s4;s10;s11;d12;s13;d14;d11s15;s15;t17;s14;t19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H11ClN2O |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.42377 |
Area: | 481.682 |
Solvation: | -2.61826 |
Coulombic: | -14.4263 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 282.724 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.02 |
LogP (Chemaxon): | 4.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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