Chemical ID: 5081672

Cc1cccc(c1)OC(=O)c2cc(cc(c2)[N+](=O)[O-])[N+](=O)[O-]
Chemical ID:
5081672
Name [?]:
m-tolyl 3,5-dinitrobenzoate
SMILES [?]:
Cc1cccc(c1)OC(=O)c2cc(cc(c2)[N+](=O)[O-])[N+](=O)[O-]
InChi [?]:
InChI=1/C14H10N2O6/c1-9-3-2-4-13(5-9)22-14(17)10-6-11(15(18)19)8-12(7-10)16(20)21/h2-8H,1H3
InChi Info:
AuxInfo=1/0/N:1,4,3,5,7,12,16,14,2,11,13,15,6,9,20,17,10,21,22,18,19,8/E:(6,7)(11,12)(15,16)(18,19,20,21)/CRV:15.5,16.5/rA:22nCCCCCCCOCOCCCCCCN+OO-N+OO-/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;d12;s13;d14;d11s15;s15;d17;s17;s13;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H10N2O6
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:-1.32881
Area:502.227
Solvation:-13.8845
Coulombic:-36.4195
Bond Count [?]
All:23
Single:14
Double:9
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:302.239
H-Bond Donors:0
H-Bond Acceptors:8
XLogP:3.5
LogP (Chemaxon):3.65

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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