1,3-benzodioxol-4-ylmethanol

C8H8O3 — CID 2776187

IUPAC1,3-benzodioxol-4-ylmethanol
SMILESOCc1cccc2c1OCO2
InChIInChI=1S/C8H8O3/c9-4-6-2-1-3-7-8(6)11-5-10-7/h1-3,9H,4-5H2
InChIKeyXVCMMPXFVAHHQN-UHFFFAOYSA-N
MW152.15 g/mol
LogP0.91
Rot. Bonds1

About 1,3-benzodioxol-4-ylmethanol

1,3-benzodioxol-4-ylmethanol (PubChem CID 2776187) has the molecular formula C8H8O3 and a molecular weight of 152.15 g/mol. Its IUPAC name is 1,3-benzodioxol-4-ylmethanol.

Molecular Properties

Compound Name1,3-benzodioxol-4-ylmethanol
PubChem CID2776187
Molecular FormulaC8H8O3
Molecular Weight152.15 g/mol
Exact Mass152.05
IUPAC Name1,3-benzodioxol-4-ylmethanol
SMILESOCc1cccc2c1OCO2
InChIInChI=1S/C8H8O3/c9-4-6-2-1-3-7-8(6)11-5-10-7/h1-3,9H,4-5H2
InChIKeyXVCMMPXFVAHHQN-UHFFFAOYSA-N
XLogP0.91
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1,3-benzodioxol-4-ylmethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-4-ylmethanol?
The IUPAC name of 1,3-benzodioxol-4-ylmethanol (CID 2776187) is 1,3-benzodioxol-4-ylmethanol.
What is the SMILES notation for 1,3-benzodioxol-4-ylmethanol?
The canonical SMILES for 1,3-benzodioxol-4-ylmethanol is OCc1cccc2c1OCO2.
What is the InChIKey of 1,3-benzodioxol-4-ylmethanol?
The InChIKey is XVCMMPXFVAHHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3/c9-4-6-2-1-3-7-8(6)11-5-10-7/h1-3,9H,4-5H2.
What are the key properties of 1,3-benzodioxol-4-ylmethanol?
1,3-benzodioxol-4-ylmethanol has a molecular weight of 152.15 g/mol, XLogP of 0.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-4-ylmethanol is sourced from PubChem (CID 2776187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).