2-propan-2-yl-1,3,6,2-dioxazaborocane

C7H16BNO2 — CID 14399380

IUPAC2-propan-2-yl-1,3,6,2-dioxazaborocane
SMILESCC(C)B1OCCNCCO1
InChIInChI=1S/C7H16BNO2/c1-7(2)8-10-5-3-9-4-6-11-8/h7,9H,3-6H2,1-2H3
InChIKeyZUDZAAOFXMKZHD-UHFFFAOYSA-N
MW157.02 g/mol
LogP0.52
Rot. Bonds1

About 2-propan-2-yl-1,3,6,2-dioxazaborocane

2-propan-2-yl-1,3,6,2-dioxazaborocane (PubChem CID 14399380) has the molecular formula C7H16BNO2 and a molecular weight of 157.02 g/mol. Its IUPAC name is 2-propan-2-yl-1,3,6,2-dioxazaborocane.

Molecular Properties

Compound Name2-propan-2-yl-1,3,6,2-dioxazaborocane
PubChem CID14399380
Molecular FormulaC7H16BNO2
Molecular Weight157.02 g/mol
Exact Mass157.13
IUPAC Name2-propan-2-yl-1,3,6,2-dioxazaborocane
SMILESCC(C)B1OCCNCCO1
InChIInChI=1S/C7H16BNO2/c1-7(2)8-10-5-3-9-4-6-11-8/h7,9H,3-6H2,1-2H3
InChIKeyZUDZAAOFXMKZHD-UHFFFAOYSA-N
XLogP0.52
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.02
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tetrahydro-2-hydroxy-4H-1,3,6,2-dioxazaborocine
CID 6451912
1,3,6,2-Dioxazaborocane
CID 18401761
2-Butyl-1,3,6,2-dioxazaborocane
CID 346607
Iminodi-ethylene 1-propene-2-boronate
CID 129808719
2-Ethyl-1,3,6,2-dioxazaborocane
CID 575031
2-Methyl-1,3,6,2-dioxazaborocane
CID 20769568
2-Cyclopropyl-1,3,6,2-dioxazaborocane
CID 89101629
2-Propyl-1,3,6,2-dioxazaborocane
CID 129928336
2-Tert-butyl-1,3,6,2-dioxazaborocane
CID 133630565
2-Decyl-1,3,6,2-dioxazaborocane
CID 140352198
Ethane;2-methyl-1,3,6,2-dioxazaborocane
CID 144791180
2-butyl-1,3,6,2-dioxazaborocane;bis(N-methylmethanamine)
CID 172807309

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-1,3,6,2-dioxazaborocane?
The IUPAC name of 2-propan-2-yl-1,3,6,2-dioxazaborocane (CID 14399380) is 2-propan-2-yl-1,3,6,2-dioxazaborocane.
What is the SMILES notation for 2-propan-2-yl-1,3,6,2-dioxazaborocane?
The canonical SMILES for 2-propan-2-yl-1,3,6,2-dioxazaborocane is CC(C)B1OCCNCCO1.
What is the InChIKey of 2-propan-2-yl-1,3,6,2-dioxazaborocane?
The InChIKey is ZUDZAAOFXMKZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16BNO2/c1-7(2)8-10-5-3-9-4-6-11-8/h7,9H,3-6H2,1-2H3.
What are the key properties of 2-propan-2-yl-1,3,6,2-dioxazaborocane?
2-propan-2-yl-1,3,6,2-dioxazaborocane has a molecular weight of 157.02 g/mol, XLogP of 0.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-1,3,6,2-dioxazaborocane is sourced from PubChem (CID 14399380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).