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

C7H14BNO2 — CID 89101629

IUPAC2-cyclopropyl-1,3,6,2-dioxazaborocane
SMILESC1COB(C2CC2)OCCN1
InChIInChI=1S/C7H14BNO2/c1-2-7(1)8-10-5-3-9-4-6-11-8/h7,9H,1-6H2
InChIKeyGVUVHTDEQGJJLH-UHFFFAOYSA-N
MW155.01 g/mol
LogP0.28
Rot. Bonds1

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

2-cyclopropyl-1,3,6,2-dioxazaborocane (PubChem CID 89101629) has the molecular formula C7H14BNO2 and a molecular weight of 155.01 g/mol. Its IUPAC name is 2-cyclopropyl-1,3,6,2-dioxazaborocane.

Molecular Properties

Compound Name2-cyclopropyl-1,3,6,2-dioxazaborocane
PubChem CID89101629
Molecular FormulaC7H14BNO2
Molecular Weight155.01 g/mol
Exact Mass155.11
IUPAC Name2-cyclopropyl-1,3,6,2-dioxazaborocane
SMILESC1COB(C2CC2)OCCN1
InChIInChI=1S/C7H14BNO2/c1-2-7(1)8-10-5-3-9-4-6-11-8/h7,9H,1-6H2
InChIKeyGVUVHTDEQGJJLH-UHFFFAOYSA-N
XLogP0.28
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.01
LogP ≤ 50.28
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-cyclopropyl-1,3,6,2-dioxazaborocane?
The IUPAC name of 2-cyclopropyl-1,3,6,2-dioxazaborocane (CID 89101629) is 2-cyclopropyl-1,3,6,2-dioxazaborocane.
What is the SMILES notation for 2-cyclopropyl-1,3,6,2-dioxazaborocane?
The canonical SMILES for 2-cyclopropyl-1,3,6,2-dioxazaborocane is C1COB(C2CC2)OCCN1.
What is the InChIKey of 2-cyclopropyl-1,3,6,2-dioxazaborocane?
The InChIKey is GVUVHTDEQGJJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14BNO2/c1-2-7(1)8-10-5-3-9-4-6-11-8/h7,9H,1-6H2.
What are the key properties of 2-cyclopropyl-1,3,6,2-dioxazaborocane?
2-cyclopropyl-1,3,6,2-dioxazaborocane has a molecular weight of 155.01 g/mol, XLogP of 0.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1,3,6,2-dioxazaborocane is sourced from PubChem (CID 89101629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).