3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile

C13H17BN2O2 — CID 46739526

IUPAC3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cnc1C#N
InChIInChI=1S/C13H17BN2O2/c1-9-6-10(8-16-11(9)7-15)14-17-12(2,3)13(4,5)18-14/h6,8H,1-5H3
InChIKeyHQSMPPQBXULOMO-UHFFFAOYSA-N
MW244.10 g/mol
LogP1.56
Rot. Bonds1

About 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile

3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile (PubChem CID 46739526) has the molecular formula C13H17BN2O2 and a molecular weight of 244.10 g/mol. Its IUPAC name is 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile
PubChem CID46739526
Molecular FormulaC13H17BN2O2
Molecular Weight244.10 g/mol
Exact Mass244.14
IUPAC Name3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cnc1C#N
InChIInChI=1S/C13H17BN2O2/c1-9-6-10(8-16-11(9)7-15)14-17-12(2,3)13(4,5)18-14/h6,8H,1-5H3
InChIKeyHQSMPPQBXULOMO-UHFFFAOYSA-N
XLogP1.56
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.10
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile?
The IUPAC name of 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile (CID 46739526) is 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile.
What is the SMILES notation for 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile?
The canonical SMILES for 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile is Cc1cc(B2OC(C)(C)C(C)(C)O2)cnc1C#N.
What is the InChIKey of 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile?
The InChIKey is HQSMPPQBXULOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BN2O2/c1-9-6-10(8-16-11(9)7-15)14-17-12(2,3)13(4,5)18-14/h6,8H,1-5H3.
What are the key properties of 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile?
3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile has a molecular weight of 244.10 g/mol, XLogP of 1.56, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile is sourced from PubChem (CID 46739526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).