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Chemical ID: 6495601
Chemical ID:
6495601
Name [?]:
5-[(4-ethoxyphenyl)aminomethylene]-1,4-dimethyl-2,6-dioxo-pyridine-3-carbonitrile
SMILES [?]:
CCOc1ccc(cc1)NC=C2C(=C(C(=O)N(C2=O)C)C#N)C
InChi [?]:
InChI=1/C17H17N3O3/c1-4-23-13-7-5-12(6-8-13)19-10-15-11(2)14(9-18)16(21)20(3)17(15)22/h5-8,10,19H,4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,23,20,2,6,8,5,9,21,11,13,7,4,14,12,15,18,22,10,17,16,19,3/E:(5,6)(7,8)/rA:23nCCOCCCCCCNCCCCCONCOCCNC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;w11;s12;d13;s14;d15;s15;s12s17;d18;s17;s14;t21;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17N3O3 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.93253 |
Area: | 522.667 |
Solvation: | -4.13414 |
Coulombic: | -46.8205 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 311.335 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 1.51 |
LogP (Chemaxon): | 1.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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