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Chemical ID: 6737452

Chemical ID:

6737452

Name [?]:

2-(3,4-dimethylphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

SMILES [?]:

Cc1ccc(cc1C)N2C(=O)C3CC=CC(C3C2=O)C

InChi [?]:

InChI=1/C17H19NO2/c1-10-7-8-13(9-12(10)3)18-16(19)14-6-4-5-11(2)15(14)17(18)20/h4-5,7-9,11,14-15H,6H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,20,8,14,15,13,3,4,6,2,16,7,5,12,17,10,18,9,11,19/rA:20cCCCCCCCCNCOCCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s10;s12;s13;d14;s15;s12s16;s9s17;d18;s16;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₉NO₂
All Atoms:	39
Heavy Atoms:	20
Chiral Atoms:	3

ZAP Information [?]

Total:	8.91124
Area:	442.193
Solvation:	-2.14359
Coulombic:	-25.7781

Bond Count [?]

All:	22
Single:	16
Double:	6
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	269.338
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.98
LogP (Chemaxon):	3.27

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value