Chemical ID: 6549886

CC1(c2ccccc2C(=O)N(C1=O)c3ccccc3Cl)C
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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