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Chemical ID: 5391878
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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