5,5-dimethyl-1,3,2-dioxaborinane-2-carbonitrile

C6H10BNO2 — CID 140624236

IUPAC5,5-dimethyl-1,3,2-dioxaborinane-2-carbonitrile
SMILESCC1(C)COB(C#N)OC1
InChIInChI=1S/C6H10BNO2/c1-6(2)3-9-7(5-8)10-4-6/h3-4H2,1-2H3
InChIKeyHLBWOWFUQWNRQJ-UHFFFAOYSA-N
MW138.96 g/mol
LogP0.61
Rot. Bonds

About 5,5-dimethyl-1,3,2-dioxaborinane-2-carbonitrile

5,5-dimethyl-1,3,2-dioxaborinane-2-carbonitrile (PubChem CID 140624236) has the molecular formula C6H10BNO2 and a molecular weight of 138.96 g/mol. Its IUPAC name is 5,5-dimethyl-1,3,2-dioxaborinane-2-carbonitrile.

Molecular Properties

Compound Name5,5-dimethyl-1,3,2-dioxaborinane-2-carbonitrile
PubChem CID140624236
Molecular FormulaC6H10BNO2
Molecular Weight138.96 g/mol
Exact Mass139.08
IUPAC Name5,5-dimethyl-1,3,2-dioxaborinane-2-carbonitrile
SMILESCC1(C)COB(C#N)OC1
InChIInChI=1S/C6H10BNO2/c1-6(2)3-9-7(5-8)10-4-6/h3-4H2,1-2H3
InChIKeyHLBWOWFUQWNRQJ-UHFFFAOYSA-N
XLogP0.61
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.96
LogP ≤ 50.61
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 5,5-dimethyl-1,3,2-dioxaborinane-2-carbonitrile?
The IUPAC name of 5,5-dimethyl-1,3,2-dioxaborinane-2-carbonitrile (CID 140624236) is 5,5-dimethyl-1,3,2-dioxaborinane-2-carbonitrile.
What is the SMILES notation for 5,5-dimethyl-1,3,2-dioxaborinane-2-carbonitrile?
The canonical SMILES for 5,5-dimethyl-1,3,2-dioxaborinane-2-carbonitrile is CC1(C)COB(C#N)OC1.
What is the InChIKey of 5,5-dimethyl-1,3,2-dioxaborinane-2-carbonitrile?
The InChIKey is HLBWOWFUQWNRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10BNO2/c1-6(2)3-9-7(5-8)10-4-6/h3-4H2,1-2H3.
What are the key properties of 5,5-dimethyl-1,3,2-dioxaborinane-2-carbonitrile?
5,5-dimethyl-1,3,2-dioxaborinane-2-carbonitrile has a molecular weight of 138.96 g/mol, XLogP of 0.61, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-1,3,2-dioxaborinane-2-carbonitrile is sourced from PubChem (CID 140624236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).