4H-1,3-benzodioxin-7-ylmethanol

C9H10O3 — CID 55255556

IUPAC4H-1,3-benzodioxin-7-ylmethanol
SMILESOCc1ccc2c(c1)OCOC2
InChIInChI=1S/C9H10O3/c10-4-7-1-2-8-5-11-6-12-9(8)3-7/h1-3,10H,4-6H2
InChIKeyLFIBAAVBULGYJD-UHFFFAOYSA-N
MW166.18 g/mol
LogP1.05
Rot. Bonds1

About 4H-1,3-benzodioxin-7-ylmethanol

4H-1,3-benzodioxin-7-ylmethanol (PubChem CID 55255556) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 4H-1,3-benzodioxin-7-ylmethanol.

Molecular Properties

Compound Name4H-1,3-benzodioxin-7-ylmethanol
PubChem CID55255556
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name4H-1,3-benzodioxin-7-ylmethanol
SMILESOCc1ccc2c(c1)OCOC2
InChIInChI=1S/C9H10O3/c10-4-7-1-2-8-5-11-6-12-9(8)3-7/h1-3,10H,4-6H2
InChIKeyLFIBAAVBULGYJD-UHFFFAOYSA-N
XLogP1.05
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4H-1,3-benzodioxin-7-ylmethanol?
The IUPAC name of 4H-1,3-benzodioxin-7-ylmethanol (CID 55255556) is 4H-1,3-benzodioxin-7-ylmethanol.
What is the SMILES notation for 4H-1,3-benzodioxin-7-ylmethanol?
The canonical SMILES for 4H-1,3-benzodioxin-7-ylmethanol is OCc1ccc2c(c1)OCOC2.
What is the InChIKey of 4H-1,3-benzodioxin-7-ylmethanol?
The InChIKey is LFIBAAVBULGYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c10-4-7-1-2-8-5-11-6-12-9(8)3-7/h1-3,10H,4-6H2.
What are the key properties of 4H-1,3-benzodioxin-7-ylmethanol?
4H-1,3-benzodioxin-7-ylmethanol has a molecular weight of 166.18 g/mol, XLogP of 1.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-1,3-benzodioxin-7-ylmethanol is sourced from PubChem (CID 55255556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).