Chemical ID: 5193296

CC(=O)COc1ccc(cc1)C#N
Chemical ID:
5193296
Name [?]:
4-acetonyloxybenzonitrile
SMILES [?]:
CC(=O)COc1ccc(cc1)C#N
InChi [?]:
InChI=1/C10H9NO2/c1-8(12)7-13-10-4-2-9(6-11)3-5-10/h2-5H,7H2,1H3
InChi Info:
AuxInfo=1/0/N:1,8,10,7,11,12,4,2,9,6,13,3,5/E:(2,3)(4,5)/rA:13nCCOCOCCCCCCCN/rB:s1;d2;s2;s4;s5;s6;d7;s8;d9;d6s10;s9;t12;/rC:;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C10H9NO2
All Atoms:13
Heavy Atoms:13
Chiral Atoms:0
ZAP Information [?]
Total:4.58404
Area:366.563
Solvation:-4.58003
Coulombic:-16.4567
Bond Count [?]
All:13
Single:8
Double:4
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:175.184
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:1.31
LogP (Chemaxon):1.7

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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