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Chemical ID: 4547475
Chemical ID:
4547475
Name [?]:
5-bromo-1-[(2,5-dimethylphenyl)methyl]indoline-2,3-dione
SMILES [?]:
Cc1ccc(c(c1)CN2c3ccc(cc3C(=O)C2=O)Br)C
InChi [?]:
InChI=1/C17H14BrNO2/c1-10-3-4-11(2)12(7-10)9-19-15-6-5-13(18)8-14(15)16(20)17(19)21/h3-8H,9H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,21,3,4,12,11,7,14,8,2,5,6,13,15,10,16,18,20,9,17,19/rA:21nCCCCCCCCNCCCCCCCOCOBrC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;d11;s12;d13;d10s14;s15;d16;s9s16;d18;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14BrNO2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.53258 |
Area: | 481.597 |
Solvation: | -2.50735 |
Coulombic: | -28.4145 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 344.203 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.11 |
LogP (Chemaxon): | 4.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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