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Chemical ID: 6427212
Chemical ID:
6427212
Name [?]:
dimethyl 4-acetamido-5-nitro-benzene-1,3-dicarboxylate
SMILES [?]:
CC(=O)Nc1c(cc(cc1[N+](=O)[O-])C(=O)OC)C(=O)OC
InChi [?]:
InChI=1/C12H12N2O7/c1-6(15)13-10-8(12(17)21-3)4-7(11(16)20-2)5-9(10)14(18)19/h4-5H,1-3H3,(H,13,15)
InChi Info:
AuxInfo=1/1/N:1,17,21,7,9,2,8,6,10,5,14,18,4,11,3,15,19,12,13,16,20/E:(18,19)/CRV:14.5/rA:21nCCONCCCCCCN+OO-COOCCOOC/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s10;d11;s11;s8;d14;s14;s16;s6;d18;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H12N2O7 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.05993 |
Area: | 471.9 |
Solvation: | -8.73757 |
Coulombic: | -66.7448 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 296.233 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 1.77 |
LogP (Chemaxon): | 1.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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