Chemical ID: 5684579

CCc1ccc(cc1)C(=O)CN2C(=O)c3cccc(c3C2=O)[N+](=O)[O-]
Chemical ID:
5684579
Name [?]:
2-[2-(4-ethylphenyl)-2-oxo-ethyl]-4-nitro-isoindoline-1,3-dione
SMILES [?]:
CCc1ccc(cc1)C(=O)CN2C(=O)c3cccc(c3C2=O)[N+](=O)[O-]
InChi [?]:
InChI=1/C18H14N2O5/c1-2-11-6-8-12(9-7-11)15(21)10-19-17(22)13-4-3-5-14(20(24)25)16(13)18(19)23/h3-9H,2,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,17,16,18,4,8,5,7,11,3,6,15,19,9,20,13,21,12,23,10,14,22,24,25/E:(6,7)(8,9)(24,25)/CRV:20.5/rA:25nCCCCCCCCCOCNCOCCCCCCCON+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;d13;s13;s15;d16;s17;d18;d15s19;s12s20;d21;s19;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H14N2O5
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:2.54887
Area:532.048
Solvation:-10.7523
Coulombic:-41.5713
Bond Count [?]
All:27
Single:17
Double:10
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:338.314
H-Bond Donors:0
H-Bond Acceptors:7
XLogP:3.13
LogP (Chemaxon):2.51

Name Annotations

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Descriptor Annotations

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