Chemical ID: 4522690

c1ccc(cc1)CCN2C(=O)c3cccc(c3C2=O)[N+](=O)[O-]
Chemical ID:
4522690
Name [?]:
4-nitro-2-phenethyl-isoindoline-1,3-dione
SMILES [?]:
c1ccc(cc1)CCN2C(=O)c3cccc(c3C2=O)[N+](=O)[O-]
InChi [?]:
InChI=1/C16H12N2O4/c19-15-12-7-4-8-13(18(21)22)14(12)16(20)17(15)10-9-11-5-2-1-3-6-11/h1-8H,9-10H2
InChi Info:
AuxInfo=1/0/N:1,2,6,14,3,5,13,15,7,8,4,12,16,17,10,18,9,20,11,19,21,22/E:(2,3)(5,6)(21,22)/CRV:18.5/rA:22nCCCCCCCCNCOCCCCCCCON+OO-/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s9s17;d18;s16;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H12N2O4
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:2.48963
Area:481.802
Solvation:-9.55543
Coulombic:-34.6957
Bond Count [?]
All:24
Single:15
Double:9
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:296.278
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:2.77
LogP (Chemaxon):2.61

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