3-tert-butyl-2-chloro-4-(oxolan-3-yl)pyridine

C13H18ClNO — CID 154614887

IUPAC3-tert-butyl-2-chloro-4-(oxolan-3-yl)pyridine
SMILESCC(C)(C)c1c(C2CCOC2)ccnc1Cl
InChIInChI=1S/C13H18ClNO/c1-13(2,3)11-10(4-6-15-12(11)14)9-5-7-16-8-9/h4,6,9H,5,7-8H2,1-3H3
InChIKeyLFWISWXILILUOP-UHFFFAOYSA-N
MW239.75 g/mol
LogP3.54
Rot. Bonds1

About 3-tert-butyl-2-chloro-4-(oxolan-3-yl)pyridine

3-tert-butyl-2-chloro-4-(oxolan-3-yl)pyridine (PubChem CID 154614887) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 3-tert-butyl-2-chloro-4-(oxolan-3-yl)pyridine.

Molecular Properties

Compound Name3-tert-butyl-2-chloro-4-(oxolan-3-yl)pyridine
PubChem CID154614887
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name3-tert-butyl-2-chloro-4-(oxolan-3-yl)pyridine
SMILESCC(C)(C)c1c(C2CCOC2)ccnc1Cl
InChIInChI=1S/C13H18ClNO/c1-13(2,3)11-10(4-6-15-12(11)14)9-5-7-16-8-9/h4,6,9H,5,7-8H2,1-3H3
InChIKeyLFWISWXILILUOP-UHFFFAOYSA-N
XLogP3.54
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-chloro-4-(oxolan-3-yl)pyridine?
The IUPAC name of 3-tert-butyl-2-chloro-4-(oxolan-3-yl)pyridine (CID 154614887) is 3-tert-butyl-2-chloro-4-(oxolan-3-yl)pyridine.
What is the SMILES notation for 3-tert-butyl-2-chloro-4-(oxolan-3-yl)pyridine?
The canonical SMILES for 3-tert-butyl-2-chloro-4-(oxolan-3-yl)pyridine is CC(C)(C)c1c(C2CCOC2)ccnc1Cl.
What is the InChIKey of 3-tert-butyl-2-chloro-4-(oxolan-3-yl)pyridine?
The InChIKey is LFWISWXILILUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-13(2,3)11-10(4-6-15-12(11)14)9-5-7-16-8-9/h4,6,9H,5,7-8H2,1-3H3.
What are the key properties of 3-tert-butyl-2-chloro-4-(oxolan-3-yl)pyridine?
3-tert-butyl-2-chloro-4-(oxolan-3-yl)pyridine has a molecular weight of 239.75 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-chloro-4-(oxolan-3-yl)pyridine is sourced from PubChem (CID 154614887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).