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

C12H15BN2O2 — CID 15979309

IUPAC3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile
SMILESCC1(C)OB(c2cccnc2C#N)OC1(C)C
InChIInChI=1S/C12H15BN2O2/c1-11(2)12(3,4)17-13(16-11)9-6-5-7-15-10(9)8-14/h5-7H,1-4H3
InChIKeyCZYZGSPKMBKQBK-UHFFFAOYSA-N
MW230.08 g/mol
LogP1.25
Rot. Bonds1

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

3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile (PubChem CID 15979309) has the molecular formula C12H15BN2O2 and a molecular weight of 230.08 g/mol. Its IUPAC name is 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile
PubChem CID15979309
Molecular FormulaC12H15BN2O2
Molecular Weight230.08 g/mol
Exact Mass230.12
IUPAC Name3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile
SMILESCC1(C)OB(c2cccnc2C#N)OC1(C)C
InChIInChI=1S/C12H15BN2O2/c1-11(2)12(3,4)17-13(16-11)9-6-5-7-15-10(9)8-14/h5-7H,1-4H3
InChIKeyCZYZGSPKMBKQBK-UHFFFAOYSA-N
XLogP1.25
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.08
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile?
The IUPAC name of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile (CID 15979309) is 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile.
What is the SMILES notation for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile?
The canonical SMILES for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile is CC1(C)OB(c2cccnc2C#N)OC1(C)C.
What is the InChIKey of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile?
The InChIKey is CZYZGSPKMBKQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BN2O2/c1-11(2)12(3,4)17-13(16-11)9-6-5-7-15-10(9)8-14/h5-7H,1-4H3.
What are the key properties of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile?
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile has a molecular weight of 230.08 g/mol, XLogP of 1.25, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile is sourced from PubChem (CID 15979309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).