benzene;1,3-benzodioxole

C13H12O2 — CID 158998325

IUPACbenzene;1,3-benzodioxole
SMILESc1ccc2c(c1)OCO2.c1ccccc1
InChIInChI=1S/C7H6O2.C6H6/c1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1/h1-4H,5H2;1-6H
InChIKeyJRAIFPOXHFYWLT-UHFFFAOYSA-N
MW200.24 g/mol
LogP3.10
Rot. Bonds

About benzene;1,3-benzodioxole

benzene;1,3-benzodioxole (PubChem CID 158998325) has the molecular formula C13H12O2 and a molecular weight of 200.24 g/mol. Its IUPAC name is benzene;1,3-benzodioxole.

Molecular Properties

Compound Namebenzene;1,3-benzodioxole
PubChem CID158998325
Molecular FormulaC13H12O2
Molecular Weight200.24 g/mol
Exact Mass200.08
IUPAC Namebenzene;1,3-benzodioxole
SMILESc1ccc2c(c1)OCO2.c1ccccc1
InChIInChI=1S/C7H6O2.C6H6/c1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1/h1-4H,5H2;1-6H
InChIKeyJRAIFPOXHFYWLT-UHFFFAOYSA-N
XLogP3.10
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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1,3-benzodioxole;2,2-dimethyl-1,3-benzodioxole
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Frequently Asked Questions

What is the IUPAC name of benzene;1,3-benzodioxole?
The IUPAC name of benzene;1,3-benzodioxole (CID 158998325) is benzene;1,3-benzodioxole.
What is the SMILES notation for benzene;1,3-benzodioxole?
The canonical SMILES for benzene;1,3-benzodioxole is c1ccc2c(c1)OCO2.c1ccccc1.
What is the InChIKey of benzene;1,3-benzodioxole?
The InChIKey is JRAIFPOXHFYWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.C6H6/c1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1/h1-4H,5H2;1-6H.
What are the key properties of benzene;1,3-benzodioxole?
benzene;1,3-benzodioxole has a molecular weight of 200.24 g/mol, XLogP of 3.10, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1,3-benzodioxole is sourced from PubChem (CID 158998325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).