Chemical ID: 6962235

CC1=CCC(CC1=NNc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])C(=C)C
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

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Descriptor Annotations

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