3H-1,2-benzodioxol-3-ylmethanol

C8H8O3 — CID 22478447

IUPAC3H-1,2-benzodioxol-3-ylmethanol
SMILESOCC1OOc2ccccc21
InChIInChI=1S/C8H8O3/c9-5-8-6-3-1-2-4-7(6)10-11-8/h1-4,8-9H,5H2
InChIKeyWRFXDPKKIKLPDU-UHFFFAOYSA-N
MW152.15 g/mol
LogP1.04
Rot. Bonds1

About 3H-1,2-benzodioxol-3-ylmethanol

3H-1,2-benzodioxol-3-ylmethanol (PubChem CID 22478447) has the molecular formula C8H8O3 and a molecular weight of 152.15 g/mol. Its IUPAC name is 3H-1,2-benzodioxol-3-ylmethanol.

Molecular Properties

Compound Name3H-1,2-benzodioxol-3-ylmethanol
PubChem CID22478447
Molecular FormulaC8H8O3
Molecular Weight152.15 g/mol
Exact Mass152.05
IUPAC Name3H-1,2-benzodioxol-3-ylmethanol
SMILESOCC1OOc2ccccc21
InChIInChI=1S/C8H8O3/c9-5-8-6-3-1-2-4-7(6)10-11-8/h1-4,8-9H,5H2
InChIKeyWRFXDPKKIKLPDU-UHFFFAOYSA-N
XLogP1.04
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 ≤ 51.04
H-Bond Donors ≤ 51
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 3H-1,2-benzodioxol-3-ylmethanol?
The IUPAC name of 3H-1,2-benzodioxol-3-ylmethanol (CID 22478447) is 3H-1,2-benzodioxol-3-ylmethanol.
What is the SMILES notation for 3H-1,2-benzodioxol-3-ylmethanol?
The canonical SMILES for 3H-1,2-benzodioxol-3-ylmethanol is OCC1OOc2ccccc21.
What is the InChIKey of 3H-1,2-benzodioxol-3-ylmethanol?
The InChIKey is WRFXDPKKIKLPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3/c9-5-8-6-3-1-2-4-7(6)10-11-8/h1-4,8-9H,5H2.
What are the key properties of 3H-1,2-benzodioxol-3-ylmethanol?
3H-1,2-benzodioxol-3-ylmethanol has a molecular weight of 152.15 g/mol, XLogP of 1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-1,2-benzodioxol-3-ylmethanol is sourced from PubChem (CID 22478447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).