2-cyclopropyl-6-methyl-1,3,6,2-dioxazaborocane

C8H16BNO2 — CID 89101597

IUPAC2-cyclopropyl-6-methyl-1,3,6,2-dioxazaborocane
SMILESCN1CCOB(C2CC2)OCC1
InChIInChI=1S/C8H16BNO2/c1-10-4-6-11-9(8-2-3-8)12-7-5-10/h8H,2-7H2,1H3
InChIKeyBSVOKTUANZTQEL-UHFFFAOYSA-N
MW169.03 g/mol
LogP0.62
Rot. Bonds1

About 2-cyclopropyl-6-methyl-1,3,6,2-dioxazaborocane

2-cyclopropyl-6-methyl-1,3,6,2-dioxazaborocane (PubChem CID 89101597) has the molecular formula C8H16BNO2 and a molecular weight of 169.03 g/mol. Its IUPAC name is 2-cyclopropyl-6-methyl-1,3,6,2-dioxazaborocane.

Molecular Properties

Compound Name2-cyclopropyl-6-methyl-1,3,6,2-dioxazaborocane
PubChem CID89101597
Molecular FormulaC8H16BNO2
Molecular Weight169.03 g/mol
Exact Mass169.13
IUPAC Name2-cyclopropyl-6-methyl-1,3,6,2-dioxazaborocane
SMILESCN1CCOB(C2CC2)OCC1
InChIInChI=1S/C8H16BNO2/c1-10-4-6-11-9(8-2-3-8)12-7-5-10/h8H,2-7H2,1H3
InChIKeyBSVOKTUANZTQEL-UHFFFAOYSA-N
XLogP0.62
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.03
LogP ≤ 50.62
H-Bond Donors ≤ 50
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-cyclopropyl-6-methyl-1,3,6,2-dioxazaborocane?
The IUPAC name of 2-cyclopropyl-6-methyl-1,3,6,2-dioxazaborocane (CID 89101597) is 2-cyclopropyl-6-methyl-1,3,6,2-dioxazaborocane.
What is the SMILES notation for 2-cyclopropyl-6-methyl-1,3,6,2-dioxazaborocane?
The canonical SMILES for 2-cyclopropyl-6-methyl-1,3,6,2-dioxazaborocane is CN1CCOB(C2CC2)OCC1.
What is the InChIKey of 2-cyclopropyl-6-methyl-1,3,6,2-dioxazaborocane?
The InChIKey is BSVOKTUANZTQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BNO2/c1-10-4-6-11-9(8-2-3-8)12-7-5-10/h8H,2-7H2,1H3.
What are the key properties of 2-cyclopropyl-6-methyl-1,3,6,2-dioxazaborocane?
2-cyclopropyl-6-methyl-1,3,6,2-dioxazaborocane has a molecular weight of 169.03 g/mol, XLogP of 0.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-6-methyl-1,3,6,2-dioxazaborocane is sourced from PubChem (CID 89101597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).