2,2-dimethyl-5-[(pyridin-2-ylamino)methylidene]-1,3-dioxane-4,6-dione

C12H12N2O4 — CID 2819737

IUPAC2,2-dimethyl-5-[(pyridin-2-ylamino)methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccccn2)C(=O)O1
InChIInChI=1S/C12H12N2O4/c1-12(2)17-10(15)8(11(16)18-12)7-14-9-5-3-4-6-13-9/h3-7H,1-2H3,(H,13,14)
InChIKeyJKJIEDAXDKMETP-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.21
Rot. Bonds2

About 2,2-dimethyl-5-[(pyridin-2-ylamino)methylidene]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[(pyridin-2-ylamino)methylidene]-1,3-dioxane-4,6-dione (PubChem CID 2819737) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(pyridin-2-ylamino)methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[(pyridin-2-ylamino)methylidene]-1,3-dioxane-4,6-dione
PubChem CID2819737
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name2,2-dimethyl-5-[(pyridin-2-ylamino)methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccccn2)C(=O)O1
InChIInChI=1S/C12H12N2O4/c1-12(2)17-10(15)8(11(16)18-12)7-14-9-5-3-4-6-13-9/h3-7H,1-2H3,(H,13,14)
InChIKeyJKJIEDAXDKMETP-UHFFFAOYSA-N
XLogP1.21
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[(pyridin-2-ylamino)methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[(pyridin-2-ylamino)methylidene]-1,3-dioxane-4,6-dione (CID 2819737) is 2,2-dimethyl-5-[(pyridin-2-ylamino)methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[(pyridin-2-ylamino)methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[(pyridin-2-ylamino)methylidene]-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2ccccn2)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-[(pyridin-2-ylamino)methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is JKJIEDAXDKMETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-12(2)17-10(15)8(11(16)18-12)7-14-9-5-3-4-6-13-9/h3-7H,1-2H3,(H,13,14).
What are the key properties of 2,2-dimethyl-5-[(pyridin-2-ylamino)methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[(pyridin-2-ylamino)methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 248.24 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[(pyridin-2-ylamino)methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 2819737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).