Chemical ID: 5658767

c1cc(cc(c1)[N+](=O)[O-])CN2C(=O)c3cccc(c3C2=O)[N+](=O)[O-]
Chemical ID:
5658767
Name [?]:
4-nitro-2-[(3-nitrophenyl)methyl]isoindoline-1,3-dione
SMILES [?]:
c1cc(cc(c1)[N+](=O)[O-])CN2C(=O)c3cccc(c3C2=O)[N+](=O)[O-]
InChi [?]:
InChI=1/C15H9N3O6/c19-14-11-5-2-6-12(18(23)24)13(11)15(20)16(14)8-9-3-1-4-10(7-9)17(21)22/h1-7H,8H2
InChi Info:
AuxInfo=1/0/N:1,16,2,6,15,17,4,10,3,5,14,18,19,12,20,11,7,22,13,21,8,9,23,24/E:(21,22)(23,24)/CRV:17.5,18.5/rA:24nCCCCCCN+OO-CNCOCCCCCCCON+OO-/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s11s19;d20;s18;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H9N3O6
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:-2.42816
Area:494.39
Solvation:-14.7879
Coulombic:-45.4714
Bond Count [?]
All:26
Single:16
Double:10
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:327.249
H-Bond Donors:0
H-Bond Acceptors:9
XLogP:2.38
LogP (Chemaxon):2.31

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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