Chemical ID: 5658761

Cc1ccccc1C=CC(=O)c2ccc(cc2)C#N
Chemical ID:
5658761
Name [?]:
4-[3-(o-tolyl)prop-2-enoyl]benzonitrile
SMILES [?]:
Cc1ccccc1C=CC(=O)c2ccc(cc2)C#N
InChi [?]:
InChI=1/C17H13NO/c1-13-4-2-3-5-15(13)10-11-17(19)16-8-6-14(12-18)7-9-16/h2-11H,1H3
InChi Info:
AuxInfo=1/0/N:1,4,5,3,6,14,16,13,17,8,9,18,2,15,7,12,10,19,11/E:(6,7)(8,9)/rA:19nCCCCCCCCCCOCCCCCCCN/rB:s1;s2;d3;s4;d5;d2s6;s7;w8;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;t18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H13NO
All Atoms:19
Heavy Atoms:19
Chiral Atoms:0
ZAP Information [?]
Total:8.65836
Area:451.706
Solvation:-2.6343
Coulombic:-13.9428
Bond Count [?]
All:20
Single:11
Double:8
Rotors:3
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:247.291
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:4.01
LogP (Chemaxon):4.3

Name Annotations

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Descriptor Annotations

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