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

C12H14BClN2O2 — CID 44755174

IUPAC2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
SMILESCC1(C)OB(c2ccnc(Cl)c2C#N)OC1(C)C
InChIInChI=1S/C12H14BClN2O2/c1-11(2)12(3,4)18-13(17-11)9-5-6-16-10(14)8(9)7-15/h5-6H,1-4H3
InChIKeyYYPZHORJYDCOSQ-UHFFFAOYSA-N
MW264.52 g/mol
LogP1.91
Rot. Bonds1

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

2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile (PubChem CID 44755174) has the molecular formula C12H14BClN2O2 and a molecular weight of 264.52 g/mol. Its IUPAC name is 2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
PubChem CID44755174
Molecular FormulaC12H14BClN2O2
Molecular Weight264.52 g/mol
Exact Mass264.08
IUPAC Name2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
SMILESCC1(C)OB(c2ccnc(Cl)c2C#N)OC1(C)C
InChIInChI=1S/C12H14BClN2O2/c1-11(2)12(3,4)18-13(17-11)9-5-6-16-10(14)8(9)7-15/h5-6H,1-4H3
InChIKeyYYPZHORJYDCOSQ-UHFFFAOYSA-N
XLogP1.91
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.52
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile?
The IUPAC name of 2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile (CID 44755174) is 2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile?
The canonical SMILES for 2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile is CC1(C)OB(c2ccnc(Cl)c2C#N)OC1(C)C.
What is the InChIKey of 2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile?
The InChIKey is YYPZHORJYDCOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BClN2O2/c1-11(2)12(3,4)18-13(17-11)9-5-6-16-10(14)8(9)7-15/h5-6H,1-4H3.
What are the key properties of 2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile?
2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile has a molecular weight of 264.52 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 44755174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).