Chemical ID: 4438591

CC1C=CCC2C1C(=O)N(C2=O)c3ccccc3OC
Chemical ID:
4438591
Name [?]:
2-(2-methoxyphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILES [?]:
CC1C=CCC2C1C(=O)N(C2=O)c3ccccc3OC
InChi [?]:
InChI=1/C16H17NO3/c1-10-6-5-7-11-14(10)16(19)17(15(11)18)12-8-3-4-9-13(12)20-2/h3-6,8-11,14H,7H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,20,15,16,4,3,5,14,17,2,6,13,18,7,11,8,10,12,9,19/rA:20cCCCCCCCCONCOCCCCCCOC/rB:s1;s2;d3;s4;s5;s2s6;s7;d8;s8;s6s10;d11;s10;s13;d14;s15;d16;d13s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H17NO3
All Atoms:20
Heavy Atoms:20
Chiral Atoms:3
ZAP Information [?]
Total:7.13662
Area:440.523
Solvation:-3.87645
Coulombic:-32.3733
Bond Count [?]
All:22
Single:16
Double:6
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:271.311
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:2.03
LogP (Chemaxon):2.08

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Descriptor Annotations

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