Chemical ID: 4586314

COc1cc(c(cc1OC)C2(CCCC2)C#N)CC#N
Chemical ID:
4586314
Name [?]:
1-[2-(cyanomethyl)-4,5-dimethoxy-phenyl]cyclopentane-1-carbonitrile
SMILES [?]:
COc1cc(c(cc1OC)C2(CCCC2)C#N)CC#N
InChi [?]:
InChI=1/C16H18N2O2/c1-19-14-9-12(5-8-17)13(10-15(14)20-2)16(11-18)6-3-4-7-16/h9-10H,3-7H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,13,14,18,12,15,19,4,7,16,5,6,3,8,11,20,17,2,9/E:(3,4)(6,7)/rA:20nCOCCCCCCOCCCCCCCNCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;s11s14;s11;t16;s5;s18;t19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H18N2O2
All Atoms:20
Heavy Atoms:20
Chiral Atoms:0
ZAP Information [?]
Total:5.10116
Area:449.716
Solvation:-6.14174
Coulombic:-18.3727
Bond Count [?]
All:21
Single:16
Double:3
Rotors:4
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:270.326
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:2.38
LogP (Chemaxon):2.99

Name Annotations

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Descriptor Annotations

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