[6-[chloro(difluoro)methyl]-2-oxo-1H-pyridin-3-yl] hydrogen carbonate

C7H4ClF2NO4 — CID 68505043

IUPAC[6-[chloro(difluoro)methyl]-2-oxo-1H-pyridin-3-yl] hydrogen carbonate
SMILESO=C(O)Oc1ccc(C(F)(F)Cl)[nH]c1=O
InChIInChI=1S/C7H4ClF2NO4/c8-7(9,10)4-2-1-3(5(12)11-4)15-6(13)14/h1-2H,(H,11,12)(H,13,14)
InChIKeyHXSKDMJNLMGHRU-UHFFFAOYSA-N
MW239.56 g/mol
LogP1.72
Rot. Bonds2

About [6-[chloro(difluoro)methyl]-2-oxo-1H-pyridin-3-yl] hydrogen carbonate

[6-[chloro(difluoro)methyl]-2-oxo-1H-pyridin-3-yl] hydrogen carbonate (PubChem CID 68505043) has the molecular formula C7H4ClF2NO4 and a molecular weight of 239.56 g/mol. Its IUPAC name is [6-[chloro(difluoro)methyl]-2-oxo-1H-pyridin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[6-[chloro(difluoro)methyl]-2-oxo-1H-pyridin-3-yl] hydrogen carbonate
PubChem CID68505043
Molecular FormulaC7H4ClF2NO4
Molecular Weight239.56 g/mol
Exact Mass238.98
IUPAC Name[6-[chloro(difluoro)methyl]-2-oxo-1H-pyridin-3-yl] hydrogen carbonate
SMILESO=C(O)Oc1ccc(C(F)(F)Cl)[nH]c1=O
InChIInChI=1S/C7H4ClF2NO4/c8-7(9,10)4-2-1-3(5(12)11-4)15-6(13)14/h1-2H,(H,11,12)(H,13,14)
InChIKeyHXSKDMJNLMGHRU-UHFFFAOYSA-N
XLogP1.72
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.56
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [6-[chloro(difluoro)methyl]-2-oxo-1H-pyridin-3-yl] hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-[chloro(difluoro)methyl]-2-oxo-1H-pyridin-3-yl] hydrogen carbonate?
The IUPAC name of [6-[chloro(difluoro)methyl]-2-oxo-1H-pyridin-3-yl] hydrogen carbonate (CID 68505043) is [6-[chloro(difluoro)methyl]-2-oxo-1H-pyridin-3-yl] hydrogen carbonate.
What is the SMILES notation for [6-[chloro(difluoro)methyl]-2-oxo-1H-pyridin-3-yl] hydrogen carbonate?
The canonical SMILES for [6-[chloro(difluoro)methyl]-2-oxo-1H-pyridin-3-yl] hydrogen carbonate is O=C(O)Oc1ccc(C(F)(F)Cl)[nH]c1=O.
What is the InChIKey of [6-[chloro(difluoro)methyl]-2-oxo-1H-pyridin-3-yl] hydrogen carbonate?
The InChIKey is HXSKDMJNLMGHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClF2NO4/c8-7(9,10)4-2-1-3(5(12)11-4)15-6(13)14/h1-2H,(H,11,12)(H,13,14).
What are the key properties of [6-[chloro(difluoro)methyl]-2-oxo-1H-pyridin-3-yl] hydrogen carbonate?
[6-[chloro(difluoro)methyl]-2-oxo-1H-pyridin-3-yl] hydrogen carbonate has a molecular weight of 239.56 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[chloro(difluoro)methyl]-2-oxo-1H-pyridin-3-yl] hydrogen carbonate is sourced from PubChem (CID 68505043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).