ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6151072

Chemical ID:

6151072

Name [?]:

1-(4-dimethylaminophenyl)pyrrole-2,5-dione

SMILES [?]:

CN(C)c1ccc(cc1)N2C(=O)C=CC2=O

InChi [?]:

InChI=1/C12H12N2O2/c1-13(2)9-3-5-10(6-4-9)14-11(15)7-8-12(14)16/h3-8H,1-2H3

InChi Info:

AuxInfo=1/0/N:1,3,5,9,6,8,13,14,4,7,11,15,2,10,12,16/E:(1,2)(3,4)(5,6)(7,8)(11,12)(15,16)/rA:16nCNCCCCCCCNCOCCCO/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;d13;s10s14;d15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₂N₂O₂
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	6.94629
Area:	387.706
Solvation:	-2.74635
Coulombic:	-31.2171

Bond Count [?]

All:	17
Single:	11
Double:	6
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	216.236
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	1.24
LogP (Chemaxon):	1.54

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