Chemical ID: 5080252

Cc1ccc(cc1c2cc(ccc2C)[N+](=O)[O-])[N+](=O)[O-]
Chemical ID:
5080252
Name [?]:
1-methyl-2-(2-methyl-5-nitro-phenyl)-4-nitro-benzene
SMILES [?]:
Cc1ccc(cc1c2cc(ccc2C)[N+](=O)[O-])[N+](=O)[O-]
InChi [?]:
InChI=1/C14H12N2O4/c1-9-3-5-11(15(17)18)7-13(9)14-8-12(16(19)20)6-4-10(14)2/h3-8H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,14,3,12,4,11,6,9,2,13,5,10,7,8,18,15,19,20,16,17/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)/CRV:15.5,16.5/rA:20nCCCCCCCCCCCCCCN+OO-N+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s10;d11;d8s12;s13;s10;d15;s15;s5;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H12N2O4
All Atoms:20
Heavy Atoms:20
Chiral Atoms:0
ZAP Information [?]
Total:-0.523834
Area:455.629
Solvation:-11.9145
Coulombic:-24.526
Bond Count [?]
All:21
Single:13
Double:8
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:272.256
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:4.37
LogP (Chemaxon):4.57

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue