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Chemical ID: 6737447

Chemical ID:

6737447

Name [?]:

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

SMILES [?]:

Cc1c(cccc1Cl)N2C(=O)C3CC=CC(C3C2=O)C

InChi [?]:

InChI=1/C16H16ClNO2/c1-9-5-3-6-11-14(9)16(20)18(15(11)19)13-8-4-7-12(17)10(13)2/h3-5,7-9,11,14H,6H2,1-2H3

InChi Info:

AuxInfo=1/0/N:20,1,14,5,15,13,6,4,16,2,12,7,3,17,10,18,8,9,11,19/rA:20cCCCCCCCClNCOCCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s3;s9;d10;s10;s12;s13;d14;s15;s12s16;s9s17;d18;s16;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₆ClNO₂
All Atoms:	36
Heavy Atoms:	20
Chiral Atoms:	3

ZAP Information [?]

Total:	8.69676
Area:	452.016
Solvation:	-2.60363
Coulombic:	-25.5872

Bond Count [?]

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

Chemical Properties

Molecular Weight:	289.756
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.96
LogP (Chemaxon):	3.32

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