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Chemical ID: 4905499
Chemical ID:
4905499
Name [?]:
4-allyloxy-3,5-dimethyl-benzonitrile
SMILES [?]:
Cc1cc(cc(c1OCC=C)C)C#N
InChi [?]:
InChI=1/C12H13NO/c1-4-5-14-12-9(2)6-11(8-13)7-10(12)3/h4,6-7H,1,5H2,2-3H3
InChi Info:
AuxInfo=1/0/N:11,1,12,10,9,3,5,13,2,6,4,7,14,8/E:(2,3)(6,7)(9,10)/rA:14nCCCCCCCOCCCCCN/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s6;s4;t13;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H13NO |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.68153 |
Area: | 385.296 |
Solvation: | -1.95086 |
Coulombic: | -13.2992 |
Bond Count [?]
All: | 14 |
Single: | 9 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 187.238 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.73 |
LogP (Chemaxon): | 3.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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