5-fluoro-3-hydroxy-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-4-one

C12H13FN2O5 — CID 66652620

IUPAC5-fluoro-3-hydroxy-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-4-one
SMILESCC1OC(c2ccncc2[N+](=O)[O-])C(F)C(=O)C1(C)O
InChIInChI=1S/C12H13FN2O5/c1-6-12(2,17)11(16)9(13)10(20-6)7-3-4-14-5-8(7)15(18)19/h3-6,9-10,17H,1-2H3
InChIKeyZASMGXNQPRGIRD-UHFFFAOYSA-N
MW284.24 g/mol
LogP1.11
Rot. Bonds2

About 5-fluoro-3-hydroxy-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-4-one

5-fluoro-3-hydroxy-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-4-one (PubChem CID 66652620) has the molecular formula C12H13FN2O5 and a molecular weight of 284.24 g/mol. Its IUPAC name is 5-fluoro-3-hydroxy-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-4-one.

Molecular Properties

Compound Name5-fluoro-3-hydroxy-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-4-one
PubChem CID66652620
Molecular FormulaC12H13FN2O5
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Name5-fluoro-3-hydroxy-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-4-one
SMILESCC1OC(c2ccncc2[N+](=O)[O-])C(F)C(=O)C1(C)O
InChIInChI=1S/C12H13FN2O5/c1-6-12(2,17)11(16)9(13)10(20-6)7-3-4-14-5-8(7)15(18)19/h3-6,9-10,17H,1-2H3
InChIKeyZASMGXNQPRGIRD-UHFFFAOYSA-N
XLogP1.11
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-hydroxy-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-4-one?
The IUPAC name of 5-fluoro-3-hydroxy-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-4-one (CID 66652620) is 5-fluoro-3-hydroxy-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-4-one.
What is the SMILES notation for 5-fluoro-3-hydroxy-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-4-one?
The canonical SMILES for 5-fluoro-3-hydroxy-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-4-one is CC1OC(c2ccncc2[N+](=O)[O-])C(F)C(=O)C1(C)O.
What is the InChIKey of 5-fluoro-3-hydroxy-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-4-one?
The InChIKey is ZASMGXNQPRGIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O5/c1-6-12(2,17)11(16)9(13)10(20-6)7-3-4-14-5-8(7)15(18)19/h3-6,9-10,17H,1-2H3.
What are the key properties of 5-fluoro-3-hydroxy-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-4-one?
5-fluoro-3-hydroxy-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-4-one has a molecular weight of 284.24 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-hydroxy-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-4-one is sourced from PubChem (CID 66652620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).