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Chemical ID: 6189736
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
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Experimental Annotations
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Descriptor Annotations
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