5-[(5,6-difluoro-3-pyridinyl)iminomethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

C12H10F2N2O4 — CID 163250275

IUPAC5-[(5,6-difluoro-3-pyridinyl)iminomethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(/C=N/c2cnc(F)c(F)c2)C(=O)O1
InChIInChI=1S/C12H10F2N2O4/c1-12(2)19-10(17)7(11(18)20-12)5-15-6-3-8(13)9(14)16-4-6/h3-5,7H,1-2H3/b15-5+
InChIKeyTWWWWIOLKIBTFM-PJQLUOCWSA-N
MW284.22 g/mol
LogP1.51
Rot. Bonds2

About 5-[(5,6-difluoro-3-pyridinyl)iminomethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[(5,6-difluoro-3-pyridinyl)iminomethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 163250275) has the molecular formula C12H10F2N2O4 and a molecular weight of 284.22 g/mol. Its IUPAC name is 5-[(5,6-difluoro-3-pyridinyl)iminomethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(5,6-difluoro-3-pyridinyl)iminomethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID163250275
Molecular FormulaC12H10F2N2O4
Molecular Weight284.22 g/mol
Exact Mass284.06
IUPAC Name5-[(5,6-difluoro-3-pyridinyl)iminomethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(/C=N/c2cnc(F)c(F)c2)C(=O)O1
InChIInChI=1S/C12H10F2N2O4/c1-12(2)19-10(17)7(11(18)20-12)5-15-6-3-8(13)9(14)16-4-6/h3-5,7H,1-2H3/b15-5+
InChIKeyTWWWWIOLKIBTFM-PJQLUOCWSA-N
XLogP1.51
TPSA77.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.22
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(5,6-difluoro-3-pyridinyl)iminomethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(5,6-difluoro-3-pyridinyl)iminomethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 163250275) is 5-[(5,6-difluoro-3-pyridinyl)iminomethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(5,6-difluoro-3-pyridinyl)iminomethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(5,6-difluoro-3-pyridinyl)iminomethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(/C=N/c2cnc(F)c(F)c2)C(=O)O1.
What is the InChIKey of 5-[(5,6-difluoro-3-pyridinyl)iminomethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is TWWWWIOLKIBTFM-PJQLUOCWSA-N. The full InChI is InChI=1S/C12H10F2N2O4/c1-12(2)19-10(17)7(11(18)20-12)5-15-6-3-8(13)9(14)16-4-6/h3-5,7H,1-2H3/b15-5+.
What are the key properties of 5-[(5,6-difluoro-3-pyridinyl)iminomethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(5,6-difluoro-3-pyridinyl)iminomethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 284.22 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5,6-difluoro-3-pyridinyl)iminomethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 163250275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).