Chemical ID: 5236706

C=CCCCC(C#N)c1ccc2c(c1)OCO2
Chemical ID:
5236706
Name [?]:
2-benzo[1,3]dioxol-5-ylhept-6-enenitrile
SMILES [?]:
C=CCCCC(C#N)c1ccc2c(c1)OCO2
InChi [?]:
InChI=1/C14H15NO2/c1-2-3-4-5-12(9-15)11-6-7-13-14(8-11)17-10-16-13/h2,6-8,12H,1,3-5,10H2
InChi Info:
AuxInfo=1/0/N:1,2,3,4,5,10,11,14,7,16,9,6,12,13,8,17,15/rA:17cCCCCCCCNCCCCCCOCO/rB:d1;s2;s3;s4;s5;s6;t7;s6;s9;d10;s11;d12;d9s13;s13;s15;s12s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H15NO2
All Atoms:17
Heavy Atoms:17
Chiral Atoms:1
ZAP Information [?]
Total:8.05589
Area:443.486
Solvation:-3.03125
Coulombic:-21.6476
Bond Count [?]
All:18
Single:13
Double:4
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:229.274
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:3.44
LogP (Chemaxon):3.63

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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