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

C12H11FN2O4 — CID 91432583

IUPAC5-[(5-fluoro-3-pyridinyl)iminomethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(/C=N/c2cncc(F)c2)C(=O)O1
InChIInChI=1S/C12H11FN2O4/c1-12(2)18-10(16)9(11(17)19-12)6-15-8-3-7(13)4-14-5-8/h3-6,9H,1-2H3/b15-6+
InChIKeyYFXIAVVCZPWCHH-GIDUJCDVSA-N
MW266.23 g/mol
LogP1.38
Rot. Bonds2

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

5-[(5-fluoro-3-pyridinyl)iminomethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 91432583) has the molecular formula C12H11FN2O4 and a molecular weight of 266.23 g/mol. Its IUPAC name is 5-[(5-fluoro-3-pyridinyl)iminomethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(5-fluoro-3-pyridinyl)iminomethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID91432583
Molecular FormulaC12H11FN2O4
Molecular Weight266.23 g/mol
Exact Mass266.07
IUPAC Name5-[(5-fluoro-3-pyridinyl)iminomethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(/C=N/c2cncc(F)c2)C(=O)O1
InChIInChI=1S/C12H11FN2O4/c1-12(2)18-10(16)9(11(17)19-12)6-15-8-3-7(13)4-14-5-8/h3-6,9H,1-2H3/b15-6+
InChIKeyYFXIAVVCZPWCHH-GIDUJCDVSA-N
XLogP1.38
TPSA77.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.23
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-fluoro-3-pyridinyl)iminomethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(5-fluoro-3-pyridinyl)iminomethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 91432583) is 5-[(5-fluoro-3-pyridinyl)iminomethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(5-fluoro-3-pyridinyl)iminomethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(5-fluoro-3-pyridinyl)iminomethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(/C=N/c2cncc(F)c2)C(=O)O1.
What is the InChIKey of 5-[(5-fluoro-3-pyridinyl)iminomethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is YFXIAVVCZPWCHH-GIDUJCDVSA-N. The full InChI is InChI=1S/C12H11FN2O4/c1-12(2)18-10(16)9(11(17)19-12)6-15-8-3-7(13)4-14-5-8/h3-6,9H,1-2H3/b15-6+.
What are the key properties of 5-[(5-fluoro-3-pyridinyl)iminomethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(5-fluoro-3-pyridinyl)iminomethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 266.23 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-fluoro-3-pyridinyl)iminomethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 91432583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).