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Chemical ID: 4742896
Chemical ID:
4742896
Name [?]:
1-nitro-2-[2-(2-nitrophenoxy)ethoxy]benzene
SMILES [?]:
c1ccc(c(c1)[N+](=O)[O-])OCCOc2ccccc2[N+](=O)[O-]
InChi [?]:
InChI=1/C14H12N2O6/c17-15(18)11-5-1-3-7-13(11)21-9-10-22-14-8-4-2-6-12(14)16(19)20/h1-8H,9-10H2
InChi Info:
AuxInfo=1/0/N:1,17,2,16,6,18,3,15,11,12,5,19,4,14,7,20,8,9,21,22,10,13/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)(21,22)/CRV:15.5,16.5/rA:22nCCCCCCN+OO-OCCOCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s4;s10;s11;s12;s13;s14;d15;s16;d17;d14s18;s19;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H12N2O6 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -6.89901 |
Area: | 490.741 |
Solvation: | -19.1675 |
Coulombic: | -34.627 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 304.255 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 8 |
XLogP: | 2.93 |
LogP (Chemaxon): | 3.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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