Chemical ID: 5055954

CCCCOC(=O)c1cc(c(c(c1)[N+](=O)[O-])N(C)C)[N+](=O)[O-]
Chemical ID:
5055954
Name [?]:
butyl 4-dimethylamino-3,5-dinitro-benzoate
SMILES [?]:
CCCCOC(=O)c1cc(c(c(c1)[N+](=O)[O-])N(C)C)[N+](=O)[O-]
InChi [?]:
InChI=1/C13H17N3O6/c1-4-5-6-22-13(17)9-7-10(15(18)19)12(14(2)3)11(8-9)16(20)21/h7-8H,4-6H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,18,19,2,3,4,9,13,8,10,12,11,6,17,20,14,7,21,22,15,16,5/E:(2,3)(7,8)(10,11)(15,16)(18,19,20,21)/CRV:15.5,16.5/rA:22nCCCCOCOCCCCCCN+OO-NCCN+OO-/rB:s1;s2;s3;s4;s5;d6;s6;s8;d9;s10;d11;d8s12;s12;d14;s14;s11;s17;s17;s10;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H17N3O6
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:-1.53752
Area:503.249
Solvation:-14.1187
Coulombic:-43.3186
Bond Count [?]
All:22
Single:16
Double:6
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:311.291
H-Bond Donors:0
H-Bond Acceptors:9
XLogP:3.05
LogP (Chemaxon):2.97

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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