2-(chloromethyl)-5-propoxy-1H-pyridin-4-one

C9H12ClNO2 — CID 42625909

IUPAC2-(chloromethyl)-5-propoxy-1H-pyridin-4-one
SMILESCCCOc1c[nH]c(CCl)cc1=O
InChIInChI=1S/C9H12ClNO2/c1-2-3-13-9-6-11-7(5-10)4-8(9)12/h4,6H,2-3,5H2,1H3,(H,11,12)
InChIKeyADISOUHHSFFVDS-UHFFFAOYSA-N
MW201.65 g/mol
LogP1.90
Rot. Bonds4

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

2-(chloromethyl)-5-propoxy-1H-pyridin-4-one (PubChem CID 42625909) has the molecular formula C9H12ClNO2 and a molecular weight of 201.65 g/mol. Its IUPAC name is 2-(chloromethyl)-5-propoxy-1H-pyridin-4-one.

Molecular Properties

Compound Name2-(chloromethyl)-5-propoxy-1H-pyridin-4-one
PubChem CID42625909
Molecular FormulaC9H12ClNO2
Molecular Weight201.65 g/mol
Exact Mass201.06
IUPAC Name2-(chloromethyl)-5-propoxy-1H-pyridin-4-one
SMILESCCCOc1c[nH]c(CCl)cc1=O
InChIInChI=1S/C9H12ClNO2/c1-2-3-13-9-6-11-7(5-10)4-8(9)12/h4,6H,2-3,5H2,1H3,(H,11,12)
InChIKeyADISOUHHSFFVDS-UHFFFAOYSA-N
XLogP1.90
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.65
LogP ≤ 51.90
H-Bond Donors ≤ 51
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 2-(chloromethyl)-5-propoxy-1H-pyridin-4-one?
The IUPAC name of 2-(chloromethyl)-5-propoxy-1H-pyridin-4-one (CID 42625909) is 2-(chloromethyl)-5-propoxy-1H-pyridin-4-one.
What is the SMILES notation for 2-(chloromethyl)-5-propoxy-1H-pyridin-4-one?
The canonical SMILES for 2-(chloromethyl)-5-propoxy-1H-pyridin-4-one is CCCOc1c[nH]c(CCl)cc1=O.
What is the InChIKey of 2-(chloromethyl)-5-propoxy-1H-pyridin-4-one?
The InChIKey is ADISOUHHSFFVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO2/c1-2-3-13-9-6-11-7(5-10)4-8(9)12/h4,6H,2-3,5H2,1H3,(H,11,12).
What are the key properties of 2-(chloromethyl)-5-propoxy-1H-pyridin-4-one?
2-(chloromethyl)-5-propoxy-1H-pyridin-4-one has a molecular weight of 201.65 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-propoxy-1H-pyridin-4-one is sourced from PubChem (CID 42625909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).