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Chemical ID: 6969386
Chemical ID:
6969386
Name [?]:
N-(2-methyl-4-nitro-phenyl)-2-(4-nitrophenoxy)-acetamide
SMILES [?]:
Cc1cc(ccc1NC(=O)COc2ccc(cc2)[N+](=O)[O-])[N+](=O)[O-]
InChi [?]:
InChI=1/C15H13N3O6/c1-10-8-12(18(22)23)4-7-14(10)16-15(19)9-24-13-5-2-11(3-6-13)17(20)21/h2-8H,9H2,1H3,(H,16,19)
InChi Info:
AuxInfo=1/1/N:1,15,17,5,14,18,6,3,11,2,16,4,13,7,9,8,19,22,10,20,21,23,24,12/E:(2,3)(5,6)(20,21)(22,23)/CRV:17.5,18.5/rA:24nCCCCCCCNCOCOCCCCCCN+OO-N+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s16;d19;s19;s4;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H13N3O6 |
All Atoms: | 37 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -1.92236 |
Area: | 541.091 |
Solvation: | -15.4496 |
Coulombic: | -49.0041 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 331.28 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 2.44 |
LogP (Chemaxon): | 2.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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