Chemical ID: 6926481

CC(C)Oc1ccccc1C=C(C#N)C(=O)OC
Chemical ID:
6926481
Name [?]:
methyl 2-cyano-3-(2-isopropoxyphenyl)-prop-2-enoate
SMILES [?]:
CC(C)Oc1ccccc1C=C(C#N)C(=O)OC
InChi [?]:
InChI=1/C14H15NO3/c1-10(2)18-13-7-5-4-6-11(13)8-12(9-15)14(16)17-3/h4-8,10H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,18,8,7,9,6,11,13,2,10,12,5,15,14,16,17,4/E:(1,2)/rA:18nCCCOCCCCCCCCCNCOOC/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s10;w11;s12;t13;s12;d15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H15NO3
All Atoms:33
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:8.09605
Area:446.271
Solvation:-3.06074
Coulombic:-31.1984
Bond Count [?]
All:18
Single:12
Double:5
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:245.274
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:3.25
LogP (Chemaxon):2.53

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Descriptor Annotations

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