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Chemical ID: 4279458
Chemical ID:
4279458
Name [?]:
2-[(2-ethoxyphenyl)methylene]propanedinitrile
SMILES [?]:
CCOc1ccccc1C=C(C#N)C#N
InChi [?]:
InChI=1/C12H10N2O/c1-2-15-12-6-4-3-5-11(12)7-10(8-13)9-14/h3-7H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,7,6,8,5,10,12,14,11,9,4,13,15,3/E:(8,9)(13,14)/rA:15nCCOCCCCCCCCCNCN/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;d10;s11;t12;s11;t14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H10N2O |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.58067 |
Area: | 399.567 |
Solvation: | -2.40851 |
Coulombic: | -15.2939 |
Bond Count [?]
All: | 15 |
Single: | 9 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 198.221 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.58 |
LogP (Chemaxon): | 2.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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