Chemical ID: 4724302

CCC(c1ccc(cc1)[N+](=O)[O-])(C(=O)OC)C(=O)OC
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.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue