[6-(2-methylpropyl)-1,3-benzodioxol-4-yl]boronic acid

C11H15BO4 — CID 18445420

IUPAC[6-(2-methylpropyl)-1,3-benzodioxol-4-yl]boronic acid
SMILESCC(C)Cc1cc2c(c(B(O)O)c1)OCO2
InChIInChI=1S/C11H15BO4/c1-7(2)3-8-4-9(12(13)14)11-10(5-8)15-6-16-11/h4-5,7,13-14H,3,6H2,1-2H3
InChIKeyQTDZZEMLJXPFBU-UHFFFAOYSA-N
MW222.05 g/mol
LogP0.29
Rot. Bonds3

About [6-(2-methylpropyl)-1,3-benzodioxol-4-yl]boronic acid

[6-(2-methylpropyl)-1,3-benzodioxol-4-yl]boronic acid (PubChem CID 18445420) has the molecular formula C11H15BO4 and a molecular weight of 222.05 g/mol. Its IUPAC name is [6-(2-methylpropyl)-1,3-benzodioxol-4-yl]boronic acid.

Molecular Properties

Compound Name[6-(2-methylpropyl)-1,3-benzodioxol-4-yl]boronic acid
PubChem CID18445420
Molecular FormulaC11H15BO4
Molecular Weight222.05 g/mol
Exact Mass222.11
IUPAC Name[6-(2-methylpropyl)-1,3-benzodioxol-4-yl]boronic acid
SMILESCC(C)Cc1cc2c(c(B(O)O)c1)OCO2
InChIInChI=1S/C11H15BO4/c1-7(2)3-8-4-9(12(13)14)11-10(5-8)15-6-16-11/h4-5,7,13-14H,3,6H2,1-2H3
InChIKeyQTDZZEMLJXPFBU-UHFFFAOYSA-N
XLogP0.29
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.05
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(7-methyl-1,3-benzodioxol-5-yl)propan-2-ol
CID 117284494
5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine
CID 162024292
2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propanedioic acid
CID 170895488
1-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-ol
CID 117297581
2,6-dimethoxy-4-[(2R,3R)-4-methoxy-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(methoxymethyl)butyl]phenol
CID 5491556
ethyl 2-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoate
CID 62962391
6-(2-aminopropyl)-4-bromo-1,3-benzodioxol-5-ol
CID 117437377
2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-methylamino]propan-1-ol
CID 113344617
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
CID 16720165
1-(6,7-dimethyl-1,3-benzodioxol-5-yl)propan-2-amine
CID 117296424
methyl 2-(aminomethyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate
CID 113480937
4-bromo-6-ethyl-1,3-benzodioxole
CID 130065754

Frequently Asked Questions

What is the IUPAC name of [6-(2-methylpropyl)-1,3-benzodioxol-4-yl]boronic acid?
The IUPAC name of [6-(2-methylpropyl)-1,3-benzodioxol-4-yl]boronic acid (CID 18445420) is [6-(2-methylpropyl)-1,3-benzodioxol-4-yl]boronic acid.
What is the SMILES notation for [6-(2-methylpropyl)-1,3-benzodioxol-4-yl]boronic acid?
The canonical SMILES for [6-(2-methylpropyl)-1,3-benzodioxol-4-yl]boronic acid is CC(C)Cc1cc2c(c(B(O)O)c1)OCO2.
What is the InChIKey of [6-(2-methylpropyl)-1,3-benzodioxol-4-yl]boronic acid?
The InChIKey is QTDZZEMLJXPFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BO4/c1-7(2)3-8-4-9(12(13)14)11-10(5-8)15-6-16-11/h4-5,7,13-14H,3,6H2,1-2H3.
What are the key properties of [6-(2-methylpropyl)-1,3-benzodioxol-4-yl]boronic acid?
[6-(2-methylpropyl)-1,3-benzodioxol-4-yl]boronic acid has a molecular weight of 222.05 g/mol, XLogP of 0.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-methylpropyl)-1,3-benzodioxol-4-yl]boronic acid is sourced from PubChem (CID 18445420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).