2-(chloromethyl)-5-(2-pyrrolidin-1-ylethoxy)-1H-pyridin-4-one

C12H17ClN2O2 — CID 82063829

IUPAC2-(chloromethyl)-5-(2-pyrrolidin-1-ylethoxy)-1H-pyridin-4-one
SMILESO=c1cc(CCl)[nH]cc1OCCN1CCCC1
InChIInChI=1S/C12H17ClN2O2/c13-8-10-7-11(16)12(9-14-10)17-6-5-15-3-1-2-4-15/h7,9H,1-6,8H2,(H,14,16)
InChIKeyDFVFBQSZCQWBKH-UHFFFAOYSA-N
MW256.73 g/mol
LogP1.59
Rot. Bonds5

About 2-(chloromethyl)-5-(2-pyrrolidin-1-ylethoxy)-1H-pyridin-4-one

2-(chloromethyl)-5-(2-pyrrolidin-1-ylethoxy)-1H-pyridin-4-one (PubChem CID 82063829) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is 2-(chloromethyl)-5-(2-pyrrolidin-1-ylethoxy)-1H-pyridin-4-one.

Molecular Properties

Compound Name2-(chloromethyl)-5-(2-pyrrolidin-1-ylethoxy)-1H-pyridin-4-one
PubChem CID82063829
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Name2-(chloromethyl)-5-(2-pyrrolidin-1-ylethoxy)-1H-pyridin-4-one
SMILESO=c1cc(CCl)[nH]cc1OCCN1CCCC1
InChIInChI=1S/C12H17ClN2O2/c13-8-10-7-11(16)12(9-14-10)17-6-5-15-3-1-2-4-15/h7,9H,1-6,8H2,(H,14,16)
InChIKeyDFVFBQSZCQWBKH-UHFFFAOYSA-N
XLogP1.59
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(chloromethyl)-5-(2-pyrrolidin-1-ylethoxy)-1H-pyridin-4-one?
The IUPAC name of 2-(chloromethyl)-5-(2-pyrrolidin-1-ylethoxy)-1H-pyridin-4-one (CID 82063829) is 2-(chloromethyl)-5-(2-pyrrolidin-1-ylethoxy)-1H-pyridin-4-one.
What is the SMILES notation for 2-(chloromethyl)-5-(2-pyrrolidin-1-ylethoxy)-1H-pyridin-4-one?
The canonical SMILES for 2-(chloromethyl)-5-(2-pyrrolidin-1-ylethoxy)-1H-pyridin-4-one is O=c1cc(CCl)[nH]cc1OCCN1CCCC1.
What is the InChIKey of 2-(chloromethyl)-5-(2-pyrrolidin-1-ylethoxy)-1H-pyridin-4-one?
The InChIKey is DFVFBQSZCQWBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2/c13-8-10-7-11(16)12(9-14-10)17-6-5-15-3-1-2-4-15/h7,9H,1-6,8H2,(H,14,16).
What are the key properties of 2-(chloromethyl)-5-(2-pyrrolidin-1-ylethoxy)-1H-pyridin-4-one?
2-(chloromethyl)-5-(2-pyrrolidin-1-ylethoxy)-1H-pyridin-4-one has a molecular weight of 256.73 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-(2-pyrrolidin-1-ylethoxy)-1H-pyridin-4-one is sourced from PubChem (CID 82063829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).