3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-methylbutanenitrile

C10H18BNO2 — CID 140624106

IUPAC3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-methylbutanenitrile
SMILESCC(C#N)C(C)B1OCC(C)(C)CO1
InChIInChI=1S/C10H18BNO2/c1-8(5-12)9(2)11-13-6-10(3,4)7-14-11/h8-9H,6-7H2,1-4H3
InChIKeyFCUNUZRZTZWJSK-UHFFFAOYSA-N
MW195.07 g/mol
LogP2.10
Rot. Bonds2

About 3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-methylbutanenitrile

3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-methylbutanenitrile (PubChem CID 140624106) has the molecular formula C10H18BNO2 and a molecular weight of 195.07 g/mol. Its IUPAC name is 3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-methylbutanenitrile.

Molecular Properties

Compound Name3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-methylbutanenitrile
PubChem CID140624106
Molecular FormulaC10H18BNO2
Molecular Weight195.07 g/mol
Exact Mass195.14
IUPAC Name3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-methylbutanenitrile
SMILESCC(C#N)C(C)B1OCC(C)(C)CO1
InChIInChI=1S/C10H18BNO2/c1-8(5-12)9(2)11-13-6-10(3,4)7-14-11/h8-9H,6-7H2,1-4H3
InChIKeyFCUNUZRZTZWJSK-UHFFFAOYSA-N
XLogP2.10
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.07
LogP ≤ 52.10
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 3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-methylbutanenitrile?
The IUPAC name of 3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-methylbutanenitrile (CID 140624106) is 3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-methylbutanenitrile.
What is the SMILES notation for 3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-methylbutanenitrile?
The canonical SMILES for 3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-methylbutanenitrile is CC(C#N)C(C)B1OCC(C)(C)CO1.
What is the InChIKey of 3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-methylbutanenitrile?
The InChIKey is FCUNUZRZTZWJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BNO2/c1-8(5-12)9(2)11-13-6-10(3,4)7-14-11/h8-9H,6-7H2,1-4H3.
What are the key properties of 3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-methylbutanenitrile?
3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-methylbutanenitrile has a molecular weight of 195.07 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-methylbutanenitrile is sourced from PubChem (CID 140624106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).