6-methoxy-1,2-benzodioxine

C9H8O3 — CID 87680387

IUPAC6-methoxy-1,2-benzodioxine
SMILESCOc1ccc2c(c1)C=COO2
InChIInChI=1S/C9H8O3/c1-10-8-2-3-9-7(6-8)4-5-11-12-9/h2-6H,1H3
InChIKeyQQFCUILUEQYCBU-UHFFFAOYSA-N
MW164.16 g/mol
LogP1.99
Rot. Bonds1

About 6-methoxy-1,2-benzodioxine

6-methoxy-1,2-benzodioxine (PubChem CID 87680387) has the molecular formula C9H8O3 and a molecular weight of 164.16 g/mol. Its IUPAC name is 6-methoxy-1,2-benzodioxine.

Molecular Properties

Compound Name6-methoxy-1,2-benzodioxine
PubChem CID87680387
Molecular FormulaC9H8O3
Molecular Weight164.16 g/mol
Exact Mass164.05
IUPAC Name6-methoxy-1,2-benzodioxine
SMILESCOc1ccc2c(c1)C=COO2
InChIInChI=1S/C9H8O3/c1-10-8-2-3-9-7(6-8)4-5-11-12-9/h2-6H,1H3
InChIKeyQQFCUILUEQYCBU-UHFFFAOYSA-N
XLogP1.99
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1,2-benzodioxine?
The IUPAC name of 6-methoxy-1,2-benzodioxine (CID 87680387) is 6-methoxy-1,2-benzodioxine.
What is the SMILES notation for 6-methoxy-1,2-benzodioxine?
The canonical SMILES for 6-methoxy-1,2-benzodioxine is COc1ccc2c(c1)C=COO2.
What is the InChIKey of 6-methoxy-1,2-benzodioxine?
The InChIKey is QQFCUILUEQYCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3/c1-10-8-2-3-9-7(6-8)4-5-11-12-9/h2-6H,1H3.
What are the key properties of 6-methoxy-1,2-benzodioxine?
6-methoxy-1,2-benzodioxine has a molecular weight of 164.16 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1,2-benzodioxine is sourced from PubChem (CID 87680387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).