Chemical ID: 6155108

CC(C)N1C=C(C(C(=C1)C(=O)OC)c2ccc(c(c2)[N+](=O)[O-])Cl)C(=O)OC
Chemical ID:
6155108
Name [?]:
dimethyl 4-(4-chloro-3-nitro-phenyl)-1-isopropyl-4H-pyridine-3,5-dicarboxylate
SMILES [?]:
CC(C)N1C=C(C(C(=C1)C(=O)OC)c2ccc(c(c2)[N+](=O)[O-])Cl)C(=O)OC
InChi [?]:
InChI=1/C18H19ClN2O6/c1-10(2)20-8-12(17(22)26-3)16(13(9-20)18(23)27-4)11-5-6-14(19)15(7-11)21(24)25/h5-10,16H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,13,27,15,16,19,9,5,2,14,8,6,17,18,7,10,24,23,4,20,11,25,21,22,12,26/E:(1,2)(3,4)(8,9)(12,13)(17,18)(22,23)(24,25)(26,27)/CRV:21.5/rA:27nCCCNCCCCCCOOCCCCCCCN+OO-ClCOOC/rB:s1;s2;s2;s4;d5;s6;s7;s4d8;s8;d10;s10;s12;s7;s14;d15;s16;d17;d14s18;s18;d20;s20;s17;s6;d24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H19ClN2O6
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:6.41797
Area:565.925
Solvation:-7.73015
Coulombic:-56.5208
Bond Count [?]
All:28
Single:20
Double:8
Rotors:7
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:394.806
H-Bond Donors:0
H-Bond Acceptors:8
XLogP:3.59
LogP (Chemaxon):2.75

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Descriptor Annotations

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