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Chemical ID: 5613261

c1cc2c(c(c1)[N+](=O)[O-])C(=O)N(C2=O)CCCCN3C(=O)c4cccc(c4C3=O)[N+](=O)[O-]

Chemical ID:

5613261

Name [?]:

4-nitro-2-[4-(4-nitro-1,3-dioxo-isoindolin-2-yl)butyl]isoindoline-1,3-dione

SMILES [?]:

c1cc2c(c(c1)[N+](=O)[O-])C(=O)N(C2=O)CCCCN3C(=O)c4cccc(c4C3=O)[N+](=O)[O-]

InChi [?]:

InChI=1/C20H14N4O8/c25-17-11-5-3-7-13(23(29)30)15(11)19(27)21(17)9-1-2-10-22-18(26)12-6-4-8-14(24(31)32)16(12)20(22)28/h3-8H,1-2,9-10H2

InChi Info:

AuxInfo=1/0/N:16,17,1,24,2,23,6,25,15,18,3,22,5,26,4,27,13,20,10,28,12,19,7,30,14,21,11,29,8,9,31,32/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30,31,32)/CRV:23.5,24.5/rA:32nCCCCCCN+OO-CONCOCCCCNCOCCCCCCCON+OO-/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s4;d10;s10;s3s12;d13;s12;s15;s16;s17;s18;s19;d20;s20;s22;d23;s24;d25;d22s26;s19s27;d28;s26;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₄N₄O₈
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	-2.89579
Area:	642.408
Solvation:	-18.956
Coulombic:	-65.1247

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	438.347
H-Bond Donors:	0
H-Bond Acceptors:	12
XLogP:	2.31
LogP (Chemaxon):	1.49

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value