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Chemical ID: 4559547
Chemical ID:
4559547
Name [?]:
4-methoxy-1-methyl-2-oxo-pyridine-3-carbonitrile
SMILES [?]:
Cn1ccc(c(c1=O)C#N)OC
InChi [?]:
InChI=1/C8H8N2O2/c1-10-4-3-7(12-2)6(5-9)8(10)11/h3-4H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,12,4,3,9,6,5,7,10,2,8,11/rA:12nCNCCCCCOCNOC/rB:s1;s2;d3;s4;d5;s2s6;d7;s6;t9;s5;s11;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H8N2O2 |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.05953 |
Area: | 325.201 |
Solvation: | -3.0705 |
Coulombic: | -26.1379 |
Bond Count [?]
All: | 12 |
Single: | 8 |
Double: | 3 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 164.161 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | -0.09 |
LogP (Chemaxon): | 0.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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