Chemical ID: 5048143

CCC(C#N)(c1ccccc1)C(=O)OCC
Chemical ID:
5048143
Name [?]:
ethyl 2-cyano-2-phenyl-butanoate
SMILES [?]:
CCC(C#N)(c1ccccc1)C(=O)OCC
InChi [?]:
InChI=1/C13H15NO2/c1-3-13(10-14,12(15)16-4-2)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,16,2,15,9,8,10,7,11,4,6,12,3,5,13,14/E:(6,7)(8,9)/rA:16cCCCCNCCCCCCCOOCC/rB:s1;s2;s3;t4;s3;s6;d7;s8;d9;d6s10;s3;d12;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H15NO2
All Atoms:16
Heavy Atoms:16
Chiral Atoms:1
ZAP Information [?]
Total:8.23932
Area:406.205
Solvation:-1.91582
Coulombic:-24.527
Bond Count [?]
All:16
Single:11
Double:4
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:217.264
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:3.5
LogP (Chemaxon):3.24

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Descriptor Annotations

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