2-methyl-1,3,2-dioxaborinane

C4H9BO2 — CID 11115990

IUPAC2-methyl-1,3,2-dioxaborinane
SMILESCB1OCCCO1
InChIInChI=1S/C4H9BO2/c1-5-6-3-2-4-7-5/h2-4H2,1H3
InChIKeyKQVWFBVPBAQTES-UHFFFAOYSA-N
MW99.93 g/mol
LogP0.54
Rot. Bonds

About 2-methyl-1,3,2-dioxaborinane

2-methyl-1,3,2-dioxaborinane (PubChem CID 11115990) has the molecular formula C4H9BO2 and a molecular weight of 99.93 g/mol. Its IUPAC name is 2-methyl-1,3,2-dioxaborinane.

Molecular Properties

Compound Name2-methyl-1,3,2-dioxaborinane
PubChem CID11115990
Molecular FormulaC4H9BO2
Molecular Weight99.93 g/mol
Exact Mass100.07
IUPAC Name2-methyl-1,3,2-dioxaborinane
SMILESCB1OCCCO1
InChIInChI=1S/C4H9BO2/c1-5-6-3-2-4-7-5/h2-4H2,1H3
InChIKeyKQVWFBVPBAQTES-UHFFFAOYSA-N
XLogP0.54
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.93
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Butyl-1,3,2-dioxaborinane
CID 286985
2-Ethyl-5,5-dimethyl-1,3,2-dioxaborinane
CID 544611
2-Isopropyl-1,3,2-dioxaborinane
CID 5326212
1,3,2-Dioxaborinane, 2-ethyl-4-methyl-
CID 574715
2-(Iodomethyl)-1,3,2-dioxaborinane
CID 85717509
5,5-Dimethyl-1,3,2-dioxaborinane
CID 10129925
2,5,5-Trimethyl-1,3,2-dioxaborinane
CID 12168196
2-(1-Methylpropyl)-1,3,2-dioxaborinane
CID 13507618
(r)-2-(2-Butyl)-1,3,2-dioxaborinane
CID 13507619
2-Tert-butyl-1,3,2-dioxaborinane
CID 13527818
2,5-Dimethyl-1,3,2-dioxaborinane
CID 21361876
2,4-Dimethyl-1,3,2-dioxaborinane
CID 23572285

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,3,2-dioxaborinane?
The IUPAC name of 2-methyl-1,3,2-dioxaborinane (CID 11115990) is 2-methyl-1,3,2-dioxaborinane.
What is the SMILES notation for 2-methyl-1,3,2-dioxaborinane?
The canonical SMILES for 2-methyl-1,3,2-dioxaborinane is CB1OCCCO1.
What is the InChIKey of 2-methyl-1,3,2-dioxaborinane?
The InChIKey is KQVWFBVPBAQTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9BO2/c1-5-6-3-2-4-7-5/h2-4H2,1H3.
What are the key properties of 2-methyl-1,3,2-dioxaborinane?
2-methyl-1,3,2-dioxaborinane has a molecular weight of 99.93 g/mol, XLogP of 0.54, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3,2-dioxaborinane is sourced from PubChem (CID 11115990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).