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Chemical ID: 6549886
Chemical ID:
6549886
Name [?]:
2-(2-chlorophenyl)-4,4-dimethyl-isoquinoline-1,3-dione
SMILES [?]:
CC1(c2ccccc2C(=O)N(C1=O)c3ccccc3Cl)C
InChi [?]:
InChI=1/C17H14ClNO2/c1-17(2)12-8-4-3-7-11(12)15(20)19(16(17)21)14-10-6-5-9-13(14)18/h3-10H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,21,6,5,17,16,7,4,18,15,8,3,19,14,9,12,2,20,11,10,13/E:(1,2)/rA:21nCCCCCCCCCONCOCCCCCCClC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s2s11;d12;s11;s14;d15;s16;d17;d14s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14ClNO2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.15816 |
Area: | 453.488 |
Solvation: | -2.17903 |
Coulombic: | -28.7948 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 299.751 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.06 |
LogP (Chemaxon): | 4.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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