Chemical ID: 6427212

CC(=O)Nc1c(cc(cc1[N+](=O)[O-])C(=O)OC)C(=O)OC
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

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Descriptor Annotations

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