2,3,5,6-tetrahydro-1,4,7-benzotrioxonine

C10H12O3 — CID 585925

IUPAC2,3,5,6-tetrahydro-1,4,7-benzotrioxonine
SMILESc1ccc2c(c1)OCCOCCO2
InChIInChI=1S/C10H12O3/c1-2-4-10-9(3-1)12-7-5-11-6-8-13-10/h1-4H,5-8H2
InChIKeyHOWRGZDIVIHRJM-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.47
Rot. Bonds

About 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine

2,3,5,6-tetrahydro-1,4,7-benzotrioxonine (PubChem CID 585925) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine.

Molecular Properties

Compound Name2,3,5,6-tetrahydro-1,4,7-benzotrioxonine
PubChem CID585925
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name2,3,5,6-tetrahydro-1,4,7-benzotrioxonine
SMILESc1ccc2c(c1)OCCOCCO2
InChIInChI=1S/C10H12O3/c1-2-4-10-9(3-1)12-7-5-11-6-8-13-10/h1-4H,5-8H2
InChIKeyHOWRGZDIVIHRJM-UHFFFAOYSA-N
XLogP1.47
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,5,8,11,14,17,20,23,26,29,36,39,42,45,48,51,54,57,60,63-icosaoxatricyclo[62.4.0.030,35]octahexaconta-1(68),30,32,34,64,66-hexaene
CID 18784255
2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(38),15,17,19,34,36-hexaene;2,5,8,15,18,21,24-heptaoxatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
CID 161330562
2,5,8,15,18,21,24-heptaoxatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene
CID 585932
2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene
CID 139075381
molecular iodine;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
CID 139040495
2,9,16,19,22,25,28,31-octaoxatetracyclo[30.4.0.03,8.010,15]hexatriaconta-1(36),3,5,7,10,12,14,32,34-nonaene
CID 19391907
2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(17),13,15-triene
CID 13401373
2,5,8,11,14,18-hexaoxabicyclo[17.4.0]tricosa-1(23),19,21-triene
CID 22411101
(6Z)-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),6,18,20-tetraene
CID 163774799
3,10,13,16,19,26-hexaoxatetracyclo[26.2.2.04,9.020,25]dotriaconta-1(31),4,6,8,20,22,24,28(32),29-nonaene
CID 139077426
2,5,8,15,22-pentaoxatricyclo[21.4.0.09,14]heptacosa-1(27),9,11,13,23,25-hexaen-17,19-diyne
CID 122228400
ethanethioamide;2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene
CID 71405189

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine?
The IUPAC name of 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine (CID 585925) is 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine.
What is the SMILES notation for 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine?
The canonical SMILES for 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine is c1ccc2c(c1)OCCOCCO2.
What is the InChIKey of 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine?
The InChIKey is HOWRGZDIVIHRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-2-4-10-9(3-1)12-7-5-11-6-8-13-10/h1-4H,5-8H2.
What are the key properties of 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine?
2,3,5,6-tetrahydro-1,4,7-benzotrioxonine has a molecular weight of 180.20 g/mol, XLogP of 1.47, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine is sourced from PubChem (CID 585925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).