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

C15H21FN2O5Si — CID 66652703

IUPAC5-fluoro-2,3-dimethyl-6-(3-nitro-4-pyridinyl)-3-trimethylsilyloxyoxan-4-one
SMILESCC1OC(c2ccncc2[N+](=O)[O-])C(F)C(=O)C1(C)O[Si](C)(C)C
InChIInChI=1S/C15H21FN2O5Si/c1-9-15(2,23-24(3,4)5)14(19)12(16)13(22-9)10-6-7-17-8-11(10)18(20)21/h6-9,12-13H,1-5H3
InChIKeyKAPCQHAGWCMURU-UHFFFAOYSA-N
MW356.43 g/mol
LogP2.97
Rot. Bonds4

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

5-fluoro-2,3-dimethyl-6-(3-nitro-4-pyridinyl)-3-trimethylsilyloxyoxan-4-one (PubChem CID 66652703) has the molecular formula C15H21FN2O5Si and a molecular weight of 356.43 g/mol. Its IUPAC name is 5-fluoro-2,3-dimethyl-6-(3-nitro-4-pyridinyl)-3-trimethylsilyloxyoxan-4-one.

Molecular Properties

Compound Name5-fluoro-2,3-dimethyl-6-(3-nitro-4-pyridinyl)-3-trimethylsilyloxyoxan-4-one
PubChem CID66652703
Molecular FormulaC15H21FN2O5Si
Molecular Weight356.43 g/mol
Exact Mass356.12
IUPAC Name5-fluoro-2,3-dimethyl-6-(3-nitro-4-pyridinyl)-3-trimethylsilyloxyoxan-4-one
SMILESCC1OC(c2ccncc2[N+](=O)[O-])C(F)C(=O)C1(C)O[Si](C)(C)C
InChIInChI=1S/C15H21FN2O5Si/c1-9-15(2,23-24(3,4)5)14(19)12(16)13(22-9)10-6-7-17-8-11(10)18(20)21/h6-9,12-13H,1-5H3
InChIKeyKAPCQHAGWCMURU-UHFFFAOYSA-N
XLogP2.97
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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)-3-trimethylsilyloxyoxan-4-one?
The IUPAC name of 5-fluoro-2,3-dimethyl-6-(3-nitro-4-pyridinyl)-3-trimethylsilyloxyoxan-4-one (CID 66652703) is 5-fluoro-2,3-dimethyl-6-(3-nitro-4-pyridinyl)-3-trimethylsilyloxyoxan-4-one.
What is the SMILES notation for 5-fluoro-2,3-dimethyl-6-(3-nitro-4-pyridinyl)-3-trimethylsilyloxyoxan-4-one?
The canonical SMILES for 5-fluoro-2,3-dimethyl-6-(3-nitro-4-pyridinyl)-3-trimethylsilyloxyoxan-4-one is CC1OC(c2ccncc2[N+](=O)[O-])C(F)C(=O)C1(C)O[Si](C)(C)C.
What is the InChIKey of 5-fluoro-2,3-dimethyl-6-(3-nitro-4-pyridinyl)-3-trimethylsilyloxyoxan-4-one?
The InChIKey is KAPCQHAGWCMURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O5Si/c1-9-15(2,23-24(3,4)5)14(19)12(16)13(22-9)10-6-7-17-8-11(10)18(20)21/h6-9,12-13H,1-5H3.
What are the key properties of 5-fluoro-2,3-dimethyl-6-(3-nitro-4-pyridinyl)-3-trimethylsilyloxyoxan-4-one?
5-fluoro-2,3-dimethyl-6-(3-nitro-4-pyridinyl)-3-trimethylsilyloxyoxan-4-one has a molecular weight of 356.43 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 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)-3-trimethylsilyloxyoxan-4-one is sourced from PubChem (CID 66652703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).