2-chloro-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine

C16H18BClN2O2 — CID 140838794

IUPAC2-chloro-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine
SMILESCC1(C)OB(c2ccc(-c3ccc(Cl)nc3)nc2)OC1(C)C
InChIInChI=1S/C16H18BClN2O2/c1-15(2)16(3,4)22-17(21-15)12-6-7-13(19-10-12)11-5-8-14(18)20-9-11/h5-10H,1-4H3
InChIKeyPWEXHULKPVRARP-UHFFFAOYSA-N
MW316.60 g/mol
LogP3.10
Rot. Bonds2

About 2-chloro-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine

2-chloro-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine (PubChem CID 140838794) has the molecular formula C16H18BClN2O2 and a molecular weight of 316.60 g/mol. Its IUPAC name is 2-chloro-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine.

Molecular Properties

Compound Name2-chloro-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine
PubChem CID140838794
Molecular FormulaC16H18BClN2O2
Molecular Weight316.60 g/mol
Exact Mass316.11
IUPAC Name2-chloro-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine
SMILESCC1(C)OB(c2ccc(-c3ccc(Cl)nc3)nc2)OC1(C)C
InChIInChI=1S/C16H18BClN2O2/c1-15(2)16(3,4)22-17(21-15)12-6-7-13(19-10-12)11-5-8-14(18)20-9-11/h5-10H,1-4H3
InChIKeyPWEXHULKPVRARP-UHFFFAOYSA-N
XLogP3.10
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.60
LogP ≤ 53.10
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-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine?
The IUPAC name of 2-chloro-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine (CID 140838794) is 2-chloro-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine.
What is the SMILES notation for 2-chloro-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine?
The canonical SMILES for 2-chloro-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine is CC1(C)OB(c2ccc(-c3ccc(Cl)nc3)nc2)OC1(C)C.
What is the InChIKey of 2-chloro-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine?
The InChIKey is PWEXHULKPVRARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BClN2O2/c1-15(2)16(3,4)22-17(21-15)12-6-7-13(19-10-12)11-5-8-14(18)20-9-11/h5-10H,1-4H3.
What are the key properties of 2-chloro-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine?
2-chloro-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine has a molecular weight of 316.60 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine is sourced from PubChem (CID 140838794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).