2-(iodomethyl)-5,5-dimethyl-1,3,2-dioxaborinane

C6H12BIO2 — CID 12776542

IUPAC2-(iodomethyl)-5,5-dimethyl-1,3,2-dioxaborinane
SMILESCC1(C)COB(CI)OC1
InChIInChI=1S/C6H12BIO2/c1-6(2)3-9-7(5-8)10-4-6/h3-5H2,1-2H3
InChIKeyPFVKYIPMFORCDC-UHFFFAOYSA-N
MW253.88 g/mol
LogP1.52
Rot. Bonds1

About 2-(iodomethyl)-5,5-dimethyl-1,3,2-dioxaborinane

2-(iodomethyl)-5,5-dimethyl-1,3,2-dioxaborinane (PubChem CID 12776542) has the molecular formula C6H12BIO2 and a molecular weight of 253.88 g/mol. Its IUPAC name is 2-(iodomethyl)-5,5-dimethyl-1,3,2-dioxaborinane.

Molecular Properties

Compound Name2-(iodomethyl)-5,5-dimethyl-1,3,2-dioxaborinane
PubChem CID12776542
Molecular FormulaC6H12BIO2
Molecular Weight253.88 g/mol
Exact Mass254.00
IUPAC Name2-(iodomethyl)-5,5-dimethyl-1,3,2-dioxaborinane
SMILESCC1(C)COB(CI)OC1
InChIInChI=1S/C6H12BIO2/c1-6(2)3-9-7(5-8)10-4-6/h3-5H2,1-2H3
InChIKeyPFVKYIPMFORCDC-UHFFFAOYSA-N
XLogP1.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.88
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5,5-dimethyl-2-propyl-1,3,2-dioxaborinane
CID 13053051
2-(2-iodopropan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane
CID 147531185
2-butan-2-yl-5,5-dimethyl-1,3,2-dioxaborinane
CID 15256202
5,5-dimethyl-1,3,2-dioxaborinane-2-carbonitrile
CID 140624236
2-butoxy-5,5-dimethyl-1,3,2-dioxaborinane
CID 86061964
4,4-dimethyl-2-propyl-1,3,2-dioxaborolane
CID 123974753
2-(2,3-dimethylbutan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane
CID 71658146
2-hex-1-ynyl-5,5-dimethyl-1,3,2-dioxaborinane
CID 642690
[5-[(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)methyl]-2-methylfuran-3-yl]methoxy-dimethylsilane
CID 173093461
2-benzhydryl-5,5-dimethyl-1,3,2-dioxaborinane
CID 134949720
3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-methylbutanenitrile
CID 140624106
5,5-dimethyl-2-[(1E)-4-methylpenta-1,3-dienyl]-1,3,2-dioxaborinane
CID 14927829

Frequently Asked Questions

What is the IUPAC name of 2-(iodomethyl)-5,5-dimethyl-1,3,2-dioxaborinane?
The IUPAC name of 2-(iodomethyl)-5,5-dimethyl-1,3,2-dioxaborinane (CID 12776542) is 2-(iodomethyl)-5,5-dimethyl-1,3,2-dioxaborinane.
What is the SMILES notation for 2-(iodomethyl)-5,5-dimethyl-1,3,2-dioxaborinane?
The canonical SMILES for 2-(iodomethyl)-5,5-dimethyl-1,3,2-dioxaborinane is CC1(C)COB(CI)OC1.
What is the InChIKey of 2-(iodomethyl)-5,5-dimethyl-1,3,2-dioxaborinane?
The InChIKey is PFVKYIPMFORCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12BIO2/c1-6(2)3-9-7(5-8)10-4-6/h3-5H2,1-2H3.
What are the key properties of 2-(iodomethyl)-5,5-dimethyl-1,3,2-dioxaborinane?
2-(iodomethyl)-5,5-dimethyl-1,3,2-dioxaborinane has a molecular weight of 253.88 g/mol, XLogP of 1.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(iodomethyl)-5,5-dimethyl-1,3,2-dioxaborinane is sourced from PubChem (CID 12776542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).