(3,6-difluoro-2-pyridinyl) hydrogen carbonate

C6H3F2NO3 — CID 122446344

IUPAC(3,6-difluoro-2-pyridinyl) hydrogen carbonate
SMILESO=C(O)Oc1nc(F)ccc1F
InChIInChI=1S/C6H3F2NO3/c7-3-1-2-4(8)9-5(3)12-6(10)11/h1-2H,(H,10,11)
InChIKeyCGPOEPZPVPDMFE-UHFFFAOYSA-N
MW175.09 g/mol
LogP1.42
Rot. Bonds1

About (3,6-difluoro-2-pyridinyl) hydrogen carbonate

(3,6-difluoro-2-pyridinyl) hydrogen carbonate (PubChem CID 122446344) has the molecular formula C6H3F2NO3 and a molecular weight of 175.09 g/mol. Its IUPAC name is (3,6-difluoro-2-pyridinyl) hydrogen carbonate.

Molecular Properties

Compound Name(3,6-difluoro-2-pyridinyl) hydrogen carbonate
PubChem CID122446344
Molecular FormulaC6H3F2NO3
Molecular Weight175.09 g/mol
Exact Mass175.01
IUPAC Name(3,6-difluoro-2-pyridinyl) hydrogen carbonate
SMILESO=C(O)Oc1nc(F)ccc1F
InChIInChI=1S/C6H3F2NO3/c7-3-1-2-4(8)9-5(3)12-6(10)11/h1-2H,(H,10,11)
InChIKeyCGPOEPZPVPDMFE-UHFFFAOYSA-N
XLogP1.42
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.09
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,6-difluoro-2-pyridinyl) hydrogen carbonate?
The IUPAC name of (3,6-difluoro-2-pyridinyl) hydrogen carbonate (CID 122446344) is (3,6-difluoro-2-pyridinyl) hydrogen carbonate.
What is the SMILES notation for (3,6-difluoro-2-pyridinyl) hydrogen carbonate?
The canonical SMILES for (3,6-difluoro-2-pyridinyl) hydrogen carbonate is O=C(O)Oc1nc(F)ccc1F.
What is the InChIKey of (3,6-difluoro-2-pyridinyl) hydrogen carbonate?
The InChIKey is CGPOEPZPVPDMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F2NO3/c7-3-1-2-4(8)9-5(3)12-6(10)11/h1-2H,(H,10,11).
What are the key properties of (3,6-difluoro-2-pyridinyl) hydrogen carbonate?
(3,6-difluoro-2-pyridinyl) hydrogen carbonate has a molecular weight of 175.09 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6-difluoro-2-pyridinyl) hydrogen carbonate is sourced from PubChem (CID 122446344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).