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Chemical ID: 4762966
Chemical ID:
4762966
Name [?]:
[2-(dicyanomethylene)-1H-pyridin-3-yl] acetate
SMILES [?]:
CC(=O)OC1=CC=CNC1=C(C#N)C#N
InChi [?]:
InChI=1/C10H7N3O2/c1-7(14)15-9-3-2-4-13-10(9)8(5-11)6-12/h2-4,13H,1H3
InChi Info:
AuxInfo=1/0/N:1,7,6,8,12,14,2,11,5,10,13,15,9,3,4/E:(5,6)(11,12)/rA:15nCCOOCCCCNCCCNCN/rB:s1;d2;s2;s4;d5;s6;d7;s8;s5s9;d10;s11;t12;s11;t14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H7N3O2 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.21861 |
Area: | 373.9 |
Solvation: | -2.12888 |
Coulombic: | -35.1535 |
Bond Count [?]
All: | 15 |
Single: | 9 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 201.182 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.16 |
LogP (Chemaxon): | -0.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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