ethane;2-methyl-1,3,6,2-dioxazaborocane

C7H18BNO2 — CID 144791180

IUPACethane;2-methyl-1,3,6,2-dioxazaborocane
SMILESCB1OCCNCCO1.CC
InChIInChI=1S/C5H12BNO2.C2H6/c1-6-8-4-2-7-3-5-9-6;1-2/h7H,2-5H2,1H3;1-2H3
InChIKeyZZAPHMVXOAPNKK-UHFFFAOYSA-N
MW159.04 g/mol
LogP0.77
Rot. Bonds

About ethane;2-methyl-1,3,6,2-dioxazaborocane

ethane;2-methyl-1,3,6,2-dioxazaborocane (PubChem CID 144791180) has the molecular formula C7H18BNO2 and a molecular weight of 159.04 g/mol. Its IUPAC name is ethane;2-methyl-1,3,6,2-dioxazaborocane.

Molecular Properties

Compound Nameethane;2-methyl-1,3,6,2-dioxazaborocane
PubChem CID144791180
Molecular FormulaC7H18BNO2
Molecular Weight159.04 g/mol
Exact Mass159.14
IUPAC Nameethane;2-methyl-1,3,6,2-dioxazaborocane
SMILESCB1OCCNCCO1.CC
InChIInChI=1S/C5H12BNO2.C2H6/c1-6-8-4-2-7-3-5-9-6;1-2/h7H,2-5H2,1H3;1-2H3
InChIKeyZZAPHMVXOAPNKK-UHFFFAOYSA-N
XLogP0.77
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.04
LogP ≤ 50.77
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 ethane;2-methyl-1,3,6,2-dioxazaborocane?
The IUPAC name of ethane;2-methyl-1,3,6,2-dioxazaborocane (CID 144791180) is ethane;2-methyl-1,3,6,2-dioxazaborocane.
What is the SMILES notation for ethane;2-methyl-1,3,6,2-dioxazaborocane?
The canonical SMILES for ethane;2-methyl-1,3,6,2-dioxazaborocane is CB1OCCNCCO1.CC.
What is the InChIKey of ethane;2-methyl-1,3,6,2-dioxazaborocane?
The InChIKey is ZZAPHMVXOAPNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12BNO2.C2H6/c1-6-8-4-2-7-3-5-9-6;1-2/h7H,2-5H2,1H3;1-2H3.
What are the key properties of ethane;2-methyl-1,3,6,2-dioxazaborocane?
ethane;2-methyl-1,3,6,2-dioxazaborocane has a molecular weight of 159.04 g/mol, XLogP of 0.77, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-1,3,6,2-dioxazaborocane is sourced from PubChem (CID 144791180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).