2-[[6-(chloromethyl)-4-oxo-1H-pyridin-3-yl]oxy]acetic acid

C8H8ClNO4 — CID 20544451

IUPAC2-[[6-(chloromethyl)-4-oxo-1H-pyridin-3-yl]oxy]acetic acid
SMILESO=C(O)COc1c[nH]c(CCl)cc1=O
InChIInChI=1S/C8H8ClNO4/c9-2-5-1-6(11)7(3-10-5)14-4-8(12)13/h1,3H,2,4H2,(H,10,11)(H,12,13)
InChIKeyDCMOZJWVCWLOHR-UHFFFAOYSA-N
MW217.61 g/mol
LogP0.58
Rot. Bonds4

About 2-[[6-(chloromethyl)-4-oxo-1H-pyridin-3-yl]oxy]acetic acid

2-[[6-(chloromethyl)-4-oxo-1H-pyridin-3-yl]oxy]acetic acid (PubChem CID 20544451) has the molecular formula C8H8ClNO4 and a molecular weight of 217.61 g/mol. Its IUPAC name is 2-[[6-(chloromethyl)-4-oxo-1H-pyridin-3-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[6-(chloromethyl)-4-oxo-1H-pyridin-3-yl]oxy]acetic acid
PubChem CID20544451
Molecular FormulaC8H8ClNO4
Molecular Weight217.61 g/mol
Exact Mass217.01
IUPAC Name2-[[6-(chloromethyl)-4-oxo-1H-pyridin-3-yl]oxy]acetic acid
SMILESO=C(O)COc1c[nH]c(CCl)cc1=O
InChIInChI=1S/C8H8ClNO4/c9-2-5-1-6(11)7(3-10-5)14-4-8(12)13/h1,3H,2,4H2,(H,10,11)(H,12,13)
InChIKeyDCMOZJWVCWLOHR-UHFFFAOYSA-N
XLogP0.58
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.61
LogP ≤ 50.58
H-Bond Donors ≤ 52
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-[[6-(chloromethyl)-4-oxo-1H-pyridin-3-yl]oxy]acetic acid?
The IUPAC name of 2-[[6-(chloromethyl)-4-oxo-1H-pyridin-3-yl]oxy]acetic acid (CID 20544451) is 2-[[6-(chloromethyl)-4-oxo-1H-pyridin-3-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[6-(chloromethyl)-4-oxo-1H-pyridin-3-yl]oxy]acetic acid?
The canonical SMILES for 2-[[6-(chloromethyl)-4-oxo-1H-pyridin-3-yl]oxy]acetic acid is O=C(O)COc1c[nH]c(CCl)cc1=O.
What is the InChIKey of 2-[[6-(chloromethyl)-4-oxo-1H-pyridin-3-yl]oxy]acetic acid?
The InChIKey is DCMOZJWVCWLOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO4/c9-2-5-1-6(11)7(3-10-5)14-4-8(12)13/h1,3H,2,4H2,(H,10,11)(H,12,13).
What are the key properties of 2-[[6-(chloromethyl)-4-oxo-1H-pyridin-3-yl]oxy]acetic acid?
2-[[6-(chloromethyl)-4-oxo-1H-pyridin-3-yl]oxy]acetic acid has a molecular weight of 217.61 g/mol, XLogP of 0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(chloromethyl)-4-oxo-1H-pyridin-3-yl]oxy]acetic acid is sourced from PubChem (CID 20544451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).