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

C14H18BClN2 — CID 168997878

IUPAC2-chloro-5-(3,3,4,4-tetramethylborolan-1-yl)pyridine-3-carbonitrile
SMILESCC1(C)CB(c2cnc(Cl)c(C#N)c2)CC1(C)C
InChIInChI=1S/C14H18BClN2/c1-13(2)8-15(9-14(13,3)4)11-5-10(6-17)12(16)18-7-11/h5,7H,8-9H2,1-4H3
InChIKeyHOYMERNVVKUUPV-UHFFFAOYSA-N
MW260.58 g/mol
LogP3.37
Rot. Bonds1

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

2-chloro-5-(3,3,4,4-tetramethylborolan-1-yl)pyridine-3-carbonitrile (PubChem CID 168997878) has the molecular formula C14H18BClN2 and a molecular weight of 260.58 g/mol. Its IUPAC name is 2-chloro-5-(3,3,4,4-tetramethylborolan-1-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-5-(3,3,4,4-tetramethylborolan-1-yl)pyridine-3-carbonitrile
PubChem CID168997878
Molecular FormulaC14H18BClN2
Molecular Weight260.58 g/mol
Exact Mass260.13
IUPAC Name2-chloro-5-(3,3,4,4-tetramethylborolan-1-yl)pyridine-3-carbonitrile
SMILESCC1(C)CB(c2cnc(Cl)c(C#N)c2)CC1(C)C
InChIInChI=1S/C14H18BClN2/c1-13(2)8-15(9-14(13,3)4)11-5-10(6-17)12(16)18-7-11/h5,7H,8-9H2,1-4H3
InChIKeyHOYMERNVVKUUPV-UHFFFAOYSA-N
XLogP3.37
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.58
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-5-(3,3,4,4-tetramethylborolan-1-yl)pyridine-3-carbonitrile?
The IUPAC name of 2-chloro-5-(3,3,4,4-tetramethylborolan-1-yl)pyridine-3-carbonitrile (CID 168997878) is 2-chloro-5-(3,3,4,4-tetramethylborolan-1-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-chloro-5-(3,3,4,4-tetramethylborolan-1-yl)pyridine-3-carbonitrile?
The canonical SMILES for 2-chloro-5-(3,3,4,4-tetramethylborolan-1-yl)pyridine-3-carbonitrile is CC1(C)CB(c2cnc(Cl)c(C#N)c2)CC1(C)C.
What is the InChIKey of 2-chloro-5-(3,3,4,4-tetramethylborolan-1-yl)pyridine-3-carbonitrile?
The InChIKey is HOYMERNVVKUUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BClN2/c1-13(2)8-15(9-14(13,3)4)11-5-10(6-17)12(16)18-7-11/h5,7H,8-9H2,1-4H3.
What are the key properties of 2-chloro-5-(3,3,4,4-tetramethylborolan-1-yl)pyridine-3-carbonitrile?
2-chloro-5-(3,3,4,4-tetramethylborolan-1-yl)pyridine-3-carbonitrile has a molecular weight of 260.58 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(3,3,4,4-tetramethylborolan-1-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 168997878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).