4-methoxy-1,3-benzodioxole

C8H8O3 — CID 592478

IUPAC4-methoxy-1,3-benzodioxole
SMILESCOc1cccc2c1OCO2
InChIInChI=1S/C8H8O3/c1-9-6-3-2-4-7-8(6)11-5-10-7/h2-4H,5H2,1H3
InChIKeyBJMPSYHNUKWPGQ-UHFFFAOYSA-N
MW152.15 g/mol
LogP1.42
Rot. Bonds1

About 4-methoxy-1,3-benzodioxole

4-methoxy-1,3-benzodioxole (PubChem CID 592478) has the molecular formula C8H8O3 and a molecular weight of 152.15 g/mol. Its IUPAC name is 4-methoxy-1,3-benzodioxole.

Molecular Properties

Compound Name4-methoxy-1,3-benzodioxole
PubChem CID592478
Molecular FormulaC8H8O3
Molecular Weight152.15 g/mol
Exact Mass152.05
IUPAC Name4-methoxy-1,3-benzodioxole
SMILESCOc1cccc2c1OCO2
InChIInChI=1S/C8H8O3/c1-9-6-3-2-4-7-8(6)11-5-10-7/h2-4H,5H2,1H3
InChIKeyBJMPSYHNUKWPGQ-UHFFFAOYSA-N
XLogP1.42
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1,3-benzodioxole?
The IUPAC name of 4-methoxy-1,3-benzodioxole (CID 592478) is 4-methoxy-1,3-benzodioxole.
What is the SMILES notation for 4-methoxy-1,3-benzodioxole?
The canonical SMILES for 4-methoxy-1,3-benzodioxole is COc1cccc2c1OCO2.
What is the InChIKey of 4-methoxy-1,3-benzodioxole?
The InChIKey is BJMPSYHNUKWPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3/c1-9-6-3-2-4-7-8(6)11-5-10-7/h2-4H,5H2,1H3.
What are the key properties of 4-methoxy-1,3-benzodioxole?
4-methoxy-1,3-benzodioxole has a molecular weight of 152.15 g/mol, XLogP of 1.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1,3-benzodioxole is sourced from PubChem (CID 592478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).