1,4-benzodioxine

C16H12O4 — CID 158348476

IUPAC1,4-benzodioxine
SMILESC1=COc2ccccc2O1.C1=COc2ccccc2O1
InChIInChI=1S/2C8H6O2/c2*1-2-4-8-7(3-1)9-5-6-10-8/h2*1-6H
InChIKeyGSAHIFYENCXZJG-UHFFFAOYSA-N
MW268.27 g/mol
LogP3.86
Rot. Bonds

About 1,4-benzodioxine

1,4-benzodioxine (PubChem CID 158348476) has the molecular formula C16H12O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is 1,4-benzodioxine.

Molecular Properties

Compound Name1,4-benzodioxine
PubChem CID158348476
Molecular FormulaC16H12O4
Molecular Weight268.27 g/mol
Exact Mass268.07
IUPAC Name1,4-benzodioxine
SMILESC1=COc2ccccc2O1.C1=COc2ccccc2O1
InChIInChI=1S/2C8H6O2/c2*1-2-4-8-7(3-1)9-5-6-10-8/h2*1-6H
InChIKeyGSAHIFYENCXZJG-UHFFFAOYSA-N
XLogP3.86
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),3,6,9,11,13,16,19,22,24-decaene
CID 57186040
ethane;5-methyl-1,4-benzodioxine
CID 54069523
4H-chromene;manganese
CID 67107670
5H-1,4,7-benzodioxazonine
CID 57009644
7-oxabicyclo[4.1.0]hepta-1,3,5-triene;sulfane
CID 174614993
1-benzoxepine;ethane
CID 142155637
barium(2+);4H-chromene;oxygen(2-)
CID 87914530
1,4-benzoxazepin-4-ium
CID 173184889
4H-chromene;methane;nickel
CID 89189143
4H-1,4-benzoxazepine-5-thione
CID 14712343
CID 173092419
CID 173092419
1-benzoxepin-5-ol
CID 21296343

Frequently Asked Questions

What is the IUPAC name of 1,4-benzodioxine?
The IUPAC name of 1,4-benzodioxine (CID 158348476) is 1,4-benzodioxine.
What is the SMILES notation for 1,4-benzodioxine?
The canonical SMILES for 1,4-benzodioxine is C1=COc2ccccc2O1.C1=COc2ccccc2O1.
What is the InChIKey of 1,4-benzodioxine?
The InChIKey is GSAHIFYENCXZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H6O2/c2*1-2-4-8-7(3-1)9-5-6-10-8/h2*1-6H.
What are the key properties of 1,4-benzodioxine?
1,4-benzodioxine has a molecular weight of 268.27 g/mol, XLogP of 3.86, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-benzodioxine is sourced from PubChem (CID 158348476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).