[6-(1,3-benzodioxol-5-ylmethoxy)-3-pyridinyl]boronic acid

C13H12BNO5 — CID 118734752

IUPAC[6-(1,3-benzodioxol-5-ylmethoxy)-3-pyridinyl]boronic acid
SMILESOB(O)c1ccc(OCc2ccc3c(c2)OCO3)nc1
InChIInChI=1S/C13H12BNO5/c16-14(17)10-2-4-13(15-6-10)18-7-9-1-3-11-12(5-9)20-8-19-11/h1-6,16-17H,7-8H2
InChIKeyFFCYPWDUGZZQTH-UHFFFAOYSA-N
MW273.05 g/mol
LogP0.07
Rot. Bonds4

About [6-(1,3-benzodioxol-5-ylmethoxy)-3-pyridinyl]boronic acid

[6-(1,3-benzodioxol-5-ylmethoxy)-3-pyridinyl]boronic acid (PubChem CID 118734752) has the molecular formula C13H12BNO5 and a molecular weight of 273.05 g/mol. Its IUPAC name is [6-(1,3-benzodioxol-5-ylmethoxy)-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[6-(1,3-benzodioxol-5-ylmethoxy)-3-pyridinyl]boronic acid
PubChem CID118734752
Molecular FormulaC13H12BNO5
Molecular Weight273.05 g/mol
Exact Mass273.08
IUPAC Name[6-(1,3-benzodioxol-5-ylmethoxy)-3-pyridinyl]boronic acid
SMILESOB(O)c1ccc(OCc2ccc3c(c2)OCO3)nc1
InChIInChI=1S/C13H12BNO5/c16-14(17)10-2-4-13(15-6-10)18-7-9-1-3-11-12(5-9)20-8-19-11/h1-6,16-17H,7-8H2
InChIKeyFFCYPWDUGZZQTH-UHFFFAOYSA-N
XLogP0.07
TPSA81.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.05
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(1,3-benzodioxol-5-ylmethoxy)-N'-hydroxypyridine-3-carboximidamide
CID 24710899
[6-(1,3-benzodioxol-5-ylmethoxy)pyrazin-2-yl]methanamine
CID 66450197
6-(1,3-benzodioxol-5-ylmethoxy)-N-methylpyrazin-2-amine
CID 80859608
O-(1,3-benzodioxol-5-ylmethyl)hydroxylamine
CID 22419624
2-(1,3-benzodioxol-5-ylmethoxy)-6-methylpyridine-4-carbothioamide
CID 114768074
2-(1,3-benzodioxol-5-ylmethoxy)aniline
CID 11791381
(1S)-1-[5-(1,3-benzodioxol-5-ylmethoxy)-2-pyridinyl]ethanamine
CID 83127599
2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
CID 67706541
4-(1,3-benzodioxol-5-ylmethoxy)-6-chloro-2-propan-2-ylpyrimidine
CID 80944491
6-(1,3-benzodioxol-5-ylmethoxy)-4-N-methylpyrimidine-2,4-diamine
CID 80860215
4-(1,3-benzodioxol-5-ylmethoxy)pyridin-2-amine
CID 113368057
5-(difluoromethoxymethyl)-1,3-benzodioxole
CID 162716617

Frequently Asked Questions

What is the IUPAC name of [6-(1,3-benzodioxol-5-ylmethoxy)-3-pyridinyl]boronic acid?
The IUPAC name of [6-(1,3-benzodioxol-5-ylmethoxy)-3-pyridinyl]boronic acid (CID 118734752) is [6-(1,3-benzodioxol-5-ylmethoxy)-3-pyridinyl]boronic acid.
What is the SMILES notation for [6-(1,3-benzodioxol-5-ylmethoxy)-3-pyridinyl]boronic acid?
The canonical SMILES for [6-(1,3-benzodioxol-5-ylmethoxy)-3-pyridinyl]boronic acid is OB(O)c1ccc(OCc2ccc3c(c2)OCO3)nc1.
What is the InChIKey of [6-(1,3-benzodioxol-5-ylmethoxy)-3-pyridinyl]boronic acid?
The InChIKey is FFCYPWDUGZZQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BNO5/c16-14(17)10-2-4-13(15-6-10)18-7-9-1-3-11-12(5-9)20-8-19-11/h1-6,16-17H,7-8H2.
What are the key properties of [6-(1,3-benzodioxol-5-ylmethoxy)-3-pyridinyl]boronic acid?
[6-(1,3-benzodioxol-5-ylmethoxy)-3-pyridinyl]boronic acid has a molecular weight of 273.05 g/mol, XLogP of 0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1,3-benzodioxol-5-ylmethoxy)-3-pyridinyl]boronic acid is sourced from PubChem (CID 118734752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).