Chemical ID: 6189736

c1ccc2c(c1)C(=O)N(C2=O)c3cccc(c3)Br
Chemical ID:
6189736
Name [?]:
2-(3-bromophenyl)isoindoline-1,3-dione
SMILES [?]:
c1ccc2c(c1)C(=O)N(C2=O)c3cccc(c3)Br
InChi [?]:
InChI=1/C14H8BrNO2/c15-9-4-3-5-10(8-9)16-13(17)11-6-1-2-7-12(11)14(16)18/h1-8H
InChi Info:
AuxInfo=1/0/N:1,2,14,15,13,6,3,17,16,12,5,4,7,10,18,9,8,11/E:(1,2)(6,7)(11,12)(13,14)(17,18)/rA:18nCCCCCCCONCOCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s4s9;d10;s9;s12;d13;s14;d15;d12s16;s16;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H8BrNO2
All Atoms:18
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:8.72203
Area:415.026
Solvation:-1.65361
Coulombic:-28.3204
Bond Count [?]
All:20
Single:12
Double:8
Rotors:1
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:302.123
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:3.5
LogP (Chemaxon):3.1

Name Annotations

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

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

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

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

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

Chemical MixSourceExternal IDDescriptorValue