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

C15H19BN2O3 — CID 172644147

IUPAC6-(oxetan-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile
SMILESCC1(C)OB(c2ccc(C3COC3)nc2C#N)OC1(C)C
InChIInChI=1S/C15H19BN2O3/c1-14(2)15(3,4)21-16(20-14)11-5-6-12(10-8-19-9-10)18-13(11)7-17/h5-6,10H,8-9H2,1-4H3
InChIKeyDPRJYXOLCVVLIF-UHFFFAOYSA-N
MW286.14 g/mol
LogP1.37
Rot. Bonds2

About 6-(oxetan-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile

6-(oxetan-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile (PubChem CID 172644147) has the molecular formula C15H19BN2O3 and a molecular weight of 286.14 g/mol. Its IUPAC name is 6-(oxetan-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-(oxetan-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile
PubChem CID172644147
Molecular FormulaC15H19BN2O3
Molecular Weight286.14 g/mol
Exact Mass286.15
IUPAC Name6-(oxetan-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile
SMILESCC1(C)OB(c2ccc(C3COC3)nc2C#N)OC1(C)C
InChIInChI=1S/C15H19BN2O3/c1-14(2)15(3,4)21-16(20-14)11-5-6-12(10-8-19-9-10)18-13(11)7-17/h5-6,10H,8-9H2,1-4H3
InChIKeyDPRJYXOLCVVLIF-UHFFFAOYSA-N
XLogP1.37
TPSA64.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.14
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 6-(oxetan-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile?
The IUPAC name of 6-(oxetan-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile (CID 172644147) is 6-(oxetan-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile.
What is the SMILES notation for 6-(oxetan-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile?
The canonical SMILES for 6-(oxetan-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile is CC1(C)OB(c2ccc(C3COC3)nc2C#N)OC1(C)C.
What is the InChIKey of 6-(oxetan-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile?
The InChIKey is DPRJYXOLCVVLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BN2O3/c1-14(2)15(3,4)21-16(20-14)11-5-6-12(10-8-19-9-10)18-13(11)7-17/h5-6,10H,8-9H2,1-4H3.
What are the key properties of 6-(oxetan-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile?
6-(oxetan-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile has a molecular weight of 286.14 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(oxetan-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile is sourced from PubChem (CID 172644147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).