ChemDB: Chemical Search
Download
Chemical ID: 4724302
Chemical ID:
4724302
Name [?]:
dimethyl 2-ethyl-2-(4-nitrophenyl)-propanedioate
SMILES [?]:
CCC(c1ccc(cc1)[N+](=O)[O-])(C(=O)OC)C(=O)OC
InChi [?]:
InChI=1/C13H15NO6/c1-4-13(11(15)19-2,12(16)20-3)9-5-7-10(8-6-9)14(17)18/h5-8H,4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,16,20,2,5,9,6,8,4,7,13,17,3,10,14,18,11,12,15,19/E:(2,3)(5,6)(7,8)(11,12)(15,16)(17,18)(19,20)/CRV:14.5/rA:20nCCCCCCCCCN+OO-COOCCOOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;s3;d13;s13;s15;s3;d17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H15NO6 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.50893 |
Area: | 458.606 |
Solvation: | -7.95623 |
Coulombic: | -50.1609 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 281.261 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 3.06 |
LogP (Chemaxon): | 2.55 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|