Chemical ID: 6656082

CC(=O)Oc1cccc(c1)C=C(C#N)C(=O)OC
Chemical ID:
6656082
Name [?]:
methyl 3-(3-acetoxyphenyl)-2-cyano-prop-2-enoate
SMILES [?]:
CC(=O)Oc1cccc(c1)C=C(C#N)C(=O)OC
InChi [?]:
InChI=1/C13H11NO4/c1-9(15)18-12-5-3-4-10(7-12)6-11(8-14)13(16)17-2/h3-7H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,18,7,8,6,11,10,13,2,9,12,5,15,14,3,16,17,4/rA:18nCCOOCCCCCCCCCNCOOC/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s9;w11;s12;t13;s12;d15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H11NO4
All Atoms:18
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:7.65064
Area:439.996
Solvation:-3.34927
Coulombic:-40.0307
Bond Count [?]
All:18
Single:11
Double:6
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:245.231
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:2.24
LogP (Chemaxon):1.53

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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