Chemical ID: 5391878

CNC(=O)COC(=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)OC
Chemical ID:
5391878
Name [?]:
methylcarbamoylmethyl methyl 5-nitrobenzene-1,3-dicarboxylate
SMILES [?]:
CNC(=O)COC(=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)OC
InChi [?]:
InChI=1/C12H12N2O7/c1-13-10(15)6-21-12(17)8-3-7(11(16)20-2)4-9(5-8)14(18)19/h3-5H,6H2,1-2H3,(H,13,15)
InChi Info:
AuxInfo=1/1/N:1,21,10,12,14,5,11,9,13,3,18,7,2,15,4,19,8,16,17,20,6/E:(18,19)/CRV:14.5/rA:21nCNCOCOCOCCCCCCN+OO-COOC/rB:s1;s2;d3;s3;s5;s6;d7;s7;s9;d10;s11;d12;d9s13;s13;d15;s15;s11;d18;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H12N2O7
All Atoms:21
Heavy Atoms:21
Chiral Atoms:0
ZAP Information [?]
Total:2.66595
Area:508.969
Solvation:-10.0583
Coulombic:-67.8745
Bond Count [?]
All:21
Single:14
Double:7
Rotors:8
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:296.233
H-Bond Donors:1
H-Bond Acceptors:9
XLogP:0.84
LogP (Chemaxon):0.02

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Descriptor Annotations

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