2-methyl-1,3,2-dioxaborinan-5-ol

C4H9BO3 — CID 123970126

IUPAC2-methyl-1,3,2-dioxaborinan-5-ol
SMILESCB1OCC(O)CO1
InChIInChI=1S/C4H9BO3/c1-5-7-2-4(6)3-8-5/h4,6H,2-3H2,1H3
InChIKeySBRKNKQOSPZTQV-UHFFFAOYSA-N
MW115.93 g/mol
LogP-0.49
Rot. Bonds

About 2-methyl-1,3,2-dioxaborinan-5-ol

2-methyl-1,3,2-dioxaborinan-5-ol (PubChem CID 123970126) has the molecular formula C4H9BO3 and a molecular weight of 115.93 g/mol. Its IUPAC name is 2-methyl-1,3,2-dioxaborinan-5-ol.

Molecular Properties

Compound Name2-methyl-1,3,2-dioxaborinan-5-ol
PubChem CID123970126
Molecular FormulaC4H9BO3
Molecular Weight115.93 g/mol
Exact Mass116.06
IUPAC Name2-methyl-1,3,2-dioxaborinan-5-ol
SMILESCB1OCC(O)CO1
InChIInChI=1S/C4H9BO3/c1-5-7-2-4(6)3-8-5/h4,6H,2-3H2,1H3
InChIKeySBRKNKQOSPZTQV-UHFFFAOYSA-N
XLogP-0.49
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.93
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,3,2-dioxaborinan-5-ol?
The IUPAC name of 2-methyl-1,3,2-dioxaborinan-5-ol (CID 123970126) is 2-methyl-1,3,2-dioxaborinan-5-ol.
What is the SMILES notation for 2-methyl-1,3,2-dioxaborinan-5-ol?
The canonical SMILES for 2-methyl-1,3,2-dioxaborinan-5-ol is CB1OCC(O)CO1.
What is the InChIKey of 2-methyl-1,3,2-dioxaborinan-5-ol?
The InChIKey is SBRKNKQOSPZTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9BO3/c1-5-7-2-4(6)3-8-5/h4,6H,2-3H2,1H3.
What are the key properties of 2-methyl-1,3,2-dioxaborinan-5-ol?
2-methyl-1,3,2-dioxaborinan-5-ol has a molecular weight of 115.93 g/mol, XLogP of -0.49, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3,2-dioxaborinan-5-ol is sourced from PubChem (CID 123970126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).