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Chemical ID: 6962235
Chemical ID:
6962235
Name [?]:
N-[(5-isopropenyl-2-methyl-1-cyclohex-2-enylidene)amino]-2,4-dinitro-aniline
SMILES [?]:
CC1=CCC(CC1=NNc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])C(=C)C
InChi [?]:
InChI=1/C16H18N4O4/c1-10(2)12-5-4-11(3)15(8-12)18-17-14-7-6-13(19(21)22)9-16(14)20(23)24/h4,6-7,9,12,17H,1,5,8H2,2-3H3
InChi Info:
AuxInfo=1/0/N:23,24,1,3,4,12,11,6,14,22,2,5,13,10,7,15,9,8,19,16,20,21,17,18/E:(21,22)(23,24)/CRV:19.5,20.5/rA:24cCCCCCCCNNCCCCCCN+OO-N+OO-CCC/rB:s1;d2;s3;s4;s5;s2s6;w7;s8;s9;s10;d11;s12;d13;d10s14;s15;d16;s16;s13;d19;s19;s5;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H18N4O4 |
All Atoms: | 42 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 0.579181 |
Area: | 532.187 |
Solvation: | -12.7255 |
Coulombic: | -30.868 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 330.339 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 4.49 |
LogP (Chemaxon): | 5.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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