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Chemical ID: 4718795
Chemical ID:
4718795
Name [?]:
dimethyl 2-methyl-2-(4-nitrophenyl)-propanedioate
SMILES [?]:
CC(c1ccc(cc1)[N+](=O)[O-])(C(=O)OC)C(=O)OC
InChi [?]:
InChI=1/C12H13NO6/c1-12(10(14)18-2,11(15)19-3)8-4-6-9(7-5-8)13(16)17/h4-7H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,15,19,4,8,5,7,3,6,12,16,2,9,13,17,10,11,14,18/E:(2,3)(4,5)(6,7)(10,11)(14,15)(16,17)(18,19)/CRV:13.5/rA:19nCCCCCCCCN+OO-COOCCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s2;d12;s12;s14;s2;d16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H13NO6 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.11613 |
Area: | 447.653 |
Solvation: | -8.0752 |
Coulombic: | -49.6306 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 267.235 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 2.49 |
LogP (Chemaxon): | 2.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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