1,3-benzodioxole;2,2-dimethyl-1,3-benzodioxole

C16H16O4 — CID 21273269

IUPAC1,3-benzodioxole;2,2-dimethyl-1,3-benzodioxole
SMILESCC1(C)Oc2ccccc2O1.c1ccc2c(c1)OCO2
InChIInChI=1S/C9H10O2.C7H6O2/c1-9(2)10-7-5-3-4-6-8(7)11-9;1-2-4-7-6(3-1)8-5-9-7/h3-6H,1-2H3;1-4H,5H2
InChIKeyCQXOTHXANDUTID-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.61
Rot. Bonds

About 1,3-benzodioxole;2,2-dimethyl-1,3-benzodioxole

1,3-benzodioxole;2,2-dimethyl-1,3-benzodioxole (PubChem CID 21273269) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is 1,3-benzodioxole;2,2-dimethyl-1,3-benzodioxole.

Molecular Properties

Compound Name1,3-benzodioxole;2,2-dimethyl-1,3-benzodioxole
PubChem CID21273269
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name1,3-benzodioxole;2,2-dimethyl-1,3-benzodioxole
SMILESCC1(C)Oc2ccccc2O1.c1ccc2c(c1)OCO2
InChIInChI=1S/C9H10O2.C7H6O2/c1-9(2)10-7-5-3-4-6-8(7)11-9;1-2-4-7-6(3-1)8-5-9-7/h3-6H,1-2H3;1-4H,5H2
InChIKeyCQXOTHXANDUTID-UHFFFAOYSA-N
XLogP3.61
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 158998325
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CID 143197375
1,3-benzodioxole;ethene
CID 142820644
1,3-benzodioxole;1,1'-biphenyl
CID 161120601
1,3-benzodioxole;5-methyl-1,3-benzodioxole
CID 19894451
4,4-dimethyl-1,3-benzodioxine
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3,3-difluoro-2H-1,4-benzodioxine
CID 58599177
2-(6,6-dimethylbenzo[d][1,3]benzodioxepin-2-yl)-6,6-dimethylbenzo[d][1,3]benzodioxepine
CID 90249410
2,2'-spirobi[1,3-benzodioxole]
CID 10977219
5-[(4R)-4-(1,3-benzodioxol-5-yl)-4-phenylbutan-2-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 134960789
1,3-benzodioxole;2,3-dihydro-1-benzofuran;bis(2-methylpropane)
CID 158598846

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole;2,2-dimethyl-1,3-benzodioxole?
The IUPAC name of 1,3-benzodioxole;2,2-dimethyl-1,3-benzodioxole (CID 21273269) is 1,3-benzodioxole;2,2-dimethyl-1,3-benzodioxole.
What is the SMILES notation for 1,3-benzodioxole;2,2-dimethyl-1,3-benzodioxole?
The canonical SMILES for 1,3-benzodioxole;2,2-dimethyl-1,3-benzodioxole is CC1(C)Oc2ccccc2O1.c1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxole;2,2-dimethyl-1,3-benzodioxole?
The InChIKey is CQXOTHXANDUTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2.C7H6O2/c1-9(2)10-7-5-3-4-6-8(7)11-9;1-2-4-7-6(3-1)8-5-9-7/h3-6H,1-2H3;1-4H,5H2.
What are the key properties of 1,3-benzodioxole;2,2-dimethyl-1,3-benzodioxole?
1,3-benzodioxole;2,2-dimethyl-1,3-benzodioxole has a molecular weight of 272.30 g/mol, XLogP of 3.61, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxole;2,2-dimethyl-1,3-benzodioxole is sourced from PubChem (CID 21273269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).