4-(difluoromethyl)-1-oxidospiro[5,6-dihydropyrano[3,4-b]pyridin-1-ium-8,3'-oxolane]

C12H13F2NO3 — CID 162728759

IUPAC4-(difluoromethyl)-1-oxidospiro[5,6-dihydropyrano[3,4-b]pyridin-1-ium-8,3'-oxolane]
SMILES[O-][n+]1ccc(C(F)F)c2c1C1(CCOC1)OCC2
InChIInChI=1S/C12H13F2NO3/c13-11(14)9-1-4-15(16)10-8(9)2-5-18-12(10)3-6-17-7-12/h1,4,11H,2-3,5-7H2
InChIKeyHHKBVSSUDLBIED-UHFFFAOYSA-N
MW257.24 g/mol
LogP1.45
Rot. Bonds1

About 4-(difluoromethyl)-1-oxidospiro[5,6-dihydropyrano[3,4-b]pyridin-1-ium-8,3'-oxolane]

4-(difluoromethyl)-1-oxidospiro[5,6-dihydropyrano[3,4-b]pyridin-1-ium-8,3'-oxolane] (PubChem CID 162728759) has the molecular formula C12H13F2NO3 and a molecular weight of 257.24 g/mol. Its IUPAC name is 4-(difluoromethyl)-1-oxidospiro[5,6-dihydropyrano[3,4-b]pyridin-1-ium-8,3'-oxolane].

Molecular Properties

Compound Name4-(difluoromethyl)-1-oxidospiro[5,6-dihydropyrano[3,4-b]pyridin-1-ium-8,3'-oxolane]
PubChem CID162728759
Molecular FormulaC12H13F2NO3
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Name4-(difluoromethyl)-1-oxidospiro[5,6-dihydropyrano[3,4-b]pyridin-1-ium-8,3'-oxolane]
SMILES[O-][n+]1ccc(C(F)F)c2c1C1(CCOC1)OCC2
InChIInChI=1S/C12H13F2NO3/c13-11(14)9-1-4-15(16)10-8(9)2-5-18-12(10)3-6-17-7-12/h1,4,11H,2-3,5-7H2
InChIKeyHHKBVSSUDLBIED-UHFFFAOYSA-N
XLogP1.45
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-1-oxidospiro[5,6-dihydropyrano[3,4-b]pyridin-1-ium-8,3'-oxolane]?
The IUPAC name of 4-(difluoromethyl)-1-oxidospiro[5,6-dihydropyrano[3,4-b]pyridin-1-ium-8,3'-oxolane] (CID 162728759) is 4-(difluoromethyl)-1-oxidospiro[5,6-dihydropyrano[3,4-b]pyridin-1-ium-8,3'-oxolane].
What is the SMILES notation for 4-(difluoromethyl)-1-oxidospiro[5,6-dihydropyrano[3,4-b]pyridin-1-ium-8,3'-oxolane]?
The canonical SMILES for 4-(difluoromethyl)-1-oxidospiro[5,6-dihydropyrano[3,4-b]pyridin-1-ium-8,3'-oxolane] is [O-][n+]1ccc(C(F)F)c2c1C1(CCOC1)OCC2.
What is the InChIKey of 4-(difluoromethyl)-1-oxidospiro[5,6-dihydropyrano[3,4-b]pyridin-1-ium-8,3'-oxolane]?
The InChIKey is HHKBVSSUDLBIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO3/c13-11(14)9-1-4-15(16)10-8(9)2-5-18-12(10)3-6-17-7-12/h1,4,11H,2-3,5-7H2.
What are the key properties of 4-(difluoromethyl)-1-oxidospiro[5,6-dihydropyrano[3,4-b]pyridin-1-ium-8,3'-oxolane]?
4-(difluoromethyl)-1-oxidospiro[5,6-dihydropyrano[3,4-b]pyridin-1-ium-8,3'-oxolane] has a molecular weight of 257.24 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-1-oxidospiro[5,6-dihydropyrano[3,4-b]pyridin-1-ium-8,3'-oxolane] is sourced from PubChem (CID 162728759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).