5-chloro-4-(chloromethyl)-2-(2-propan-2-ylpyrrolidin-1-yl)pyridine

C13H18Cl2N2 — CID 114921090

IUPAC5-chloro-4-(chloromethyl)-2-(2-propan-2-ylpyrrolidin-1-yl)pyridine
SMILESCC(C)C1CCCN1c1cc(CCl)c(Cl)cn1
InChIInChI=1S/C13H18Cl2N2/c1-9(2)12-4-3-5-17(12)13-6-10(7-14)11(15)8-16-13/h6,8-9,12H,3-5,7H2,1-2H3
InChIKeyWEZKISGOLYHNAT-UHFFFAOYSA-N
MW273.21 g/mol
LogP4.10
Rot. Bonds3

About 5-chloro-4-(chloromethyl)-2-(2-propan-2-ylpyrrolidin-1-yl)pyridine

5-chloro-4-(chloromethyl)-2-(2-propan-2-ylpyrrolidin-1-yl)pyridine (PubChem CID 114921090) has the molecular formula C13H18Cl2N2 and a molecular weight of 273.21 g/mol. Its IUPAC name is 5-chloro-4-(chloromethyl)-2-(2-propan-2-ylpyrrolidin-1-yl)pyridine.

Molecular Properties

Compound Name5-chloro-4-(chloromethyl)-2-(2-propan-2-ylpyrrolidin-1-yl)pyridine
PubChem CID114921090
Molecular FormulaC13H18Cl2N2
Molecular Weight273.21 g/mol
Exact Mass272.08
IUPAC Name5-chloro-4-(chloromethyl)-2-(2-propan-2-ylpyrrolidin-1-yl)pyridine
SMILESCC(C)C1CCCN1c1cc(CCl)c(Cl)cn1
InChIInChI=1S/C13H18Cl2N2/c1-9(2)12-4-3-5-17(12)13-6-10(7-14)11(15)8-16-13/h6,8-9,12H,3-5,7H2,1-2H3
InChIKeyWEZKISGOLYHNAT-UHFFFAOYSA-N
XLogP4.10
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(chloromethyl)-2-(2-propan-2-ylpyrrolidin-1-yl)pyridine?
The IUPAC name of 5-chloro-4-(chloromethyl)-2-(2-propan-2-ylpyrrolidin-1-yl)pyridine (CID 114921090) is 5-chloro-4-(chloromethyl)-2-(2-propan-2-ylpyrrolidin-1-yl)pyridine.
What is the SMILES notation for 5-chloro-4-(chloromethyl)-2-(2-propan-2-ylpyrrolidin-1-yl)pyridine?
The canonical SMILES for 5-chloro-4-(chloromethyl)-2-(2-propan-2-ylpyrrolidin-1-yl)pyridine is CC(C)C1CCCN1c1cc(CCl)c(Cl)cn1.
What is the InChIKey of 5-chloro-4-(chloromethyl)-2-(2-propan-2-ylpyrrolidin-1-yl)pyridine?
The InChIKey is WEZKISGOLYHNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N2/c1-9(2)12-4-3-5-17(12)13-6-10(7-14)11(15)8-16-13/h6,8-9,12H,3-5,7H2,1-2H3.
What are the key properties of 5-chloro-4-(chloromethyl)-2-(2-propan-2-ylpyrrolidin-1-yl)pyridine?
5-chloro-4-(chloromethyl)-2-(2-propan-2-ylpyrrolidin-1-yl)pyridine has a molecular weight of 273.21 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(chloromethyl)-2-(2-propan-2-ylpyrrolidin-1-yl)pyridine is sourced from PubChem (CID 114921090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).