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Chemical ID: 5055954
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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