5-fluoro-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxane-3,4-diol

C12H15FN2O5 — CID 66652831

IUPAC5-fluoro-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxane-3,4-diol
SMILESCC1OC(c2ccncc2[N+](=O)[O-])C(F)C(O)C1(C)O
InChIInChI=1S/C12H15FN2O5/c1-6-12(2,17)11(16)9(13)10(20-6)7-3-4-14-5-8(7)15(18)19/h3-6,9-11,16-17H,1-2H3
InChIKeyCROFNQIJQFWRFZ-UHFFFAOYSA-N
MW286.26 g/mol
LogP0.90
Rot. Bonds2

About 5-fluoro-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxane-3,4-diol

5-fluoro-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxane-3,4-diol (PubChem CID 66652831) has the molecular formula C12H15FN2O5 and a molecular weight of 286.26 g/mol. Its IUPAC name is 5-fluoro-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxane-3,4-diol.

Molecular Properties

Compound Name5-fluoro-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxane-3,4-diol
PubChem CID66652831
Molecular FormulaC12H15FN2O5
Molecular Weight286.26 g/mol
Exact Mass286.10
IUPAC Name5-fluoro-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxane-3,4-diol
SMILESCC1OC(c2ccncc2[N+](=O)[O-])C(F)C(O)C1(C)O
InChIInChI=1S/C12H15FN2O5/c1-6-12(2,17)11(16)9(13)10(20-6)7-3-4-14-5-8(7)15(18)19/h3-6,9-11,16-17H,1-2H3
InChIKeyCROFNQIJQFWRFZ-UHFFFAOYSA-N
XLogP0.90
TPSA105.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 50.90
H-Bond Donors ≤ 52
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-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxane-3,4-diol?
The IUPAC name of 5-fluoro-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxane-3,4-diol (CID 66652831) is 5-fluoro-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxane-3,4-diol.
What is the SMILES notation for 5-fluoro-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxane-3,4-diol?
The canonical SMILES for 5-fluoro-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxane-3,4-diol is CC1OC(c2ccncc2[N+](=O)[O-])C(F)C(O)C1(C)O.
What is the InChIKey of 5-fluoro-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxane-3,4-diol?
The InChIKey is CROFNQIJQFWRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O5/c1-6-12(2,17)11(16)9(13)10(20-6)7-3-4-14-5-8(7)15(18)19/h3-6,9-11,16-17H,1-2H3.
What are the key properties of 5-fluoro-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxane-3,4-diol?
5-fluoro-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxane-3,4-diol has a molecular weight of 286.26 g/mol, XLogP of 0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxane-3,4-diol is sourced from PubChem (CID 66652831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).