ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 3991326

Chemical ID:

3991326

Name [?]:

1,3-dipyrrolidin-1-ylpropane-1,3-dione

SMILES [?]:

C1CCN(C1)C(=O)CC(=O)N2CCCC2

InChi [?]:

InChI=1/C11H18N2O2/c14-10(12-5-1-2-6-12)9-11(15)13-7-3-4-8-13/h1-9H2

InChi Info:

AuxInfo=1/0/N:1,2,13,14,5,3,12,15,8,6,9,4,11,7,10/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13)(14,15)/rA:15nCCCNCCOCCONCCCC/rB:s1;s2;s3;s1s4;s4;d6;s6;s8;d9;s9;s11;s12;s13;s11s14;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₈N₂O₂
All Atoms:	15
Heavy Atoms:	15
Chiral Atoms:	0

ZAP Information [?]

Total:	5.62197
Area:	390.936
Solvation:	-4.15142
Coulombic:	-28.2362

Bond Count [?]

All:	16
Single:	14
Double:	2
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	210.273
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	0.58
LogP (Chemaxon):	-0.4

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value