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

C12H13FN2O4 — CID 67208252

IUPAC(2R,3S,5S,6S)-5-fluoro-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-4-one
SMILESC[C@@H]1C(=O)[C@@H](F)[C@H](c2ccncc2[N+](=O)[O-])O[C@@H]1C
InChIInChI=1S/C12H13FN2O4/c1-6-7(2)19-12(10(13)11(6)16)8-3-4-14-5-9(8)15(17)18/h3-7,10,12H,1-2H3/t6-,7+,10+,12-/m0/s1
InChIKeyGXFJUVQVQDNXOA-MYVOQBSASA-N
MW268.24 g/mol
LogP1.99
Rot. Bonds2

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

(2R,3S,5S,6S)-5-fluoro-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-4-one (PubChem CID 67208252) has the molecular formula C12H13FN2O4 and a molecular weight of 268.24 g/mol. Its IUPAC name is (2R,3S,5S,6S)-5-fluoro-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-4-one.

Molecular Properties

Compound Name(2R,3S,5S,6S)-5-fluoro-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-4-one
PubChem CID67208252
Molecular FormulaC12H13FN2O4
Molecular Weight268.24 g/mol
Exact Mass268.09
IUPAC Name(2R,3S,5S,6S)-5-fluoro-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-4-one
SMILESC[C@@H]1C(=O)[C@@H](F)[C@H](c2ccncc2[N+](=O)[O-])O[C@@H]1C
InChIInChI=1S/C12H13FN2O4/c1-6-7(2)19-12(10(13)11(6)16)8-3-4-14-5-9(8)15(17)18/h3-7,10,12H,1-2H3/t6-,7+,10+,12-/m0/s1
InChIKeyGXFJUVQVQDNXOA-MYVOQBSASA-N
XLogP1.99
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (2R,3S,5S,6S)-5-fluoro-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-4-one?
The IUPAC name of (2R,3S,5S,6S)-5-fluoro-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-4-one (CID 67208252) is (2R,3S,5S,6S)-5-fluoro-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-4-one.
What is the SMILES notation for (2R,3S,5S,6S)-5-fluoro-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-4-one?
The canonical SMILES for (2R,3S,5S,6S)-5-fluoro-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-4-one is C[C@@H]1C(=O)[C@@H](F)[C@H](c2ccncc2[N+](=O)[O-])O[C@@H]1C.
What is the InChIKey of (2R,3S,5S,6S)-5-fluoro-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-4-one?
The InChIKey is GXFJUVQVQDNXOA-MYVOQBSASA-N. The full InChI is InChI=1S/C12H13FN2O4/c1-6-7(2)19-12(10(13)11(6)16)8-3-4-14-5-9(8)15(17)18/h3-7,10,12H,1-2H3/t6-,7+,10+,12-/m0/s1.
What are the key properties of (2R,3S,5S,6S)-5-fluoro-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-4-one?
(2R,3S,5S,6S)-5-fluoro-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-4-one has a molecular weight of 268.24 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5S,6S)-5-fluoro-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-4-one is sourced from PubChem (CID 67208252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).