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Chemical ID: 5658653

c1ccc2c(c1)C(=O)N(C2=O)CCOC(=O)CCN3C(=O)c4cccc(c4C3=O)[N+](=O)[O-]

Chemical ID:

5658653

Name [?]:

2-(1,3-dioxoisoindolin-2-yl)ethyl 3-(4-nitro-1,3-dioxo-isoindolin-2-yl)propanoate

SMILES [?]:

c1ccc2c(c1)C(=O)N(C2=O)CCOC(=O)CCN3C(=O)c4cccc(c4C3=O)[N+](=O)[O-]

InChi [?]:

InChI=1/C21H15N3O8/c25-16(32-11-10-23-18(26)12-4-1-2-5-13(12)19(23)27)8-9-22-20(28)14-6-3-7-15(24(30)31)17(14)21(22)29/h1-7H,8-11H2

InChi Info:

AuxInfo=1/0/N:1,2,24,6,3,23,25,17,18,12,13,5,4,22,26,15,27,7,10,20,28,19,9,30,16,8,11,21,29,31,32,14/E:(1,2)(4,5)(12,13)(18,19)(26,27)(30,31)/CRV:24.5/rA:32nCCCCCCCONCOCCOCOCCNCOCCCCCCCON+OO-/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s4s9;d10;s9;s12;s13;s14;d15;s15;s17;s18;s19;d20;s20;s22;d23;s24;d25;d22s26;s19s27;d28;s26;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₅N₃O₈
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	3.95075
Area:	648.543
Solvation:	-12.2628
Coulombic:	-76.3751

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	437.359
H-Bond Donors:	0
H-Bond Acceptors:	11
XLogP:	1.69
LogP (Chemaxon):	0.78

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value