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Chemical ID: 6116308

Chemical ID:

6116308

Name [?]:

2-(2-oxo-3-piperidyl)isoindoline-1,3-dione

SMILES [?]:

c1ccc2c(c1)C(=O)N(C2=O)C3CCCNC3=O

InChi [?]:

InChI=1/C13H12N2O3/c16-11-10(6-3-7-14-11)15-12(17)8-4-1-2-5-9(8)13(15)18/h1-2,4-5,10H,3,6-7H2,(H,14,16)

InChi Info:

AuxInfo=1/1/N:1,2,14,6,3,13,15,5,4,12,17,7,10,16,9,18,8,11/E:(1,2)(4,5)(8,9)(12,13)(17,18)/rA:18cCCCCCCCONCOCCCCNCO/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s4s9;d10;s9;s12;s13;s14;s15;s12s16;d17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₂N₂O₃
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	1

ZAP Information [?]

Total:	6.91482
Area:	400.401
Solvation:	-3.0952
Coulombic:	-47.6799

Bond Count [?]

All:	20
Single:	14
Double:	6
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	244.246
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	0.92
LogP (Chemaxon):	0.07

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