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Chemical ID: 6495695
Chemical ID:
6495695
Name [?]:
1,4-dimethyl-5-[(4-methyl-2-nitro-phenyl)aminomethylene]-2,6-dioxo-pyridine-3-carbonitrile
SMILES [?]:
Cc1ccc(c(c1)[N+](=O)[O-])NC=C2C(=C(C(=O)N(C2=O)C)C#N)C
InChi [?]:
InChI=1/C16H14N4O4/c1-9-4-5-13(14(6-9)20(23)24)18-8-12-10(2)11(7-17)15(21)19(3)16(12)22/h4-6,8,18H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,24,21,3,4,7,22,12,2,14,15,13,5,6,16,19,23,11,18,8,17,20,9,10/E:(23,24)/CRV:20.5/rA:24nCCCCCCCN+OO-NCCCCCONCOCCNC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s5;s11;w12;s13;d14;s15;d16;s16;s13s18;d19;s18;s15;t22;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14N4O4 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.00055 |
Area: | 506.427 |
Solvation: | -6.66011 |
Coulombic: | -54.1655 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 326.307 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 2.03 |
LogP (Chemaxon): | 2.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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