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Chemical ID: 4158805
Chemical ID:
4158805
Name [?]:
1-(3,5-dimethylphenyl)pyrrole-2,5-dione
SMILES [?]:
Cc1cc(cc(c1)N2C(=O)C=CC2=O)C
InChi [?]:
InChI=1/C12H11NO2/c1-8-5-9(2)7-10(6-8)13-11(14)3-4-12(13)15/h3-7H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,15,11,12,3,7,5,2,4,6,9,13,8,10,14/E:(1,2)(3,4)(6,7)(8,9)(11,12)(14,15)/rA:15nCCCCCCCNCOCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;d11;s8s12;d13;s4;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H11NO2 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.92518 |
Area: | 365.713 |
Solvation: | -2.21765 |
Coulombic: | -25.5814 |
Bond Count [?]
All: | 16 |
Single: | 10 |
Double: | 6 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 201.221 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.91 |
LogP (Chemaxon): | 2.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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