Chemical ID: 4949646

CCC(CCc1ccc(cc1)[N+](=O)[O-])(C(=O)OCC)C(=O)OCC
Chemical ID:
4949646
Name [?]:
diethyl 2-ethyl-2-[2-(4-nitrophenyl)ethyl]propanedioate
SMILES [?]:
CCC(CCc1ccc(cc1)[N+](=O)[O-])(C(=O)OCC)C(=O)OCC
InChi [?]:
InChI=1/C17H23NO6/c1-4-17(15(19)23-5-2,16(20)24-6-3)12-11-13-7-9-14(10-8-13)18(21)22/h7-10H,4-6,11-12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,19,24,2,18,23,7,11,8,10,5,4,6,9,15,20,3,12,16,21,13,14,17,22/E:(2,3)(5,6)(7,8)(9,10)(15,16)(19,20)(21,22)(23,24)/CRV:18.5/rA:24nCCCCCCCCCCCN+OO-COOCCCOOCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s3;d15;s15;s17;s18;s3;d20;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H23NO6
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:6.43477
Area:574.702
Solvation:-7.93277
Coulombic:-50.7676
Bond Count [?]
All:24
Single:18
Double:6
Rotors:11
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:337.368
H-Bond Donors:0
H-Bond Acceptors:7
XLogP:4.46
LogP (Chemaxon):4.03

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Descriptor Annotations

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