5-[[(4-chloro-3-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C12H11ClN2O4 — CID 139207479

IUPAC5-[[(4-chloro-3-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2cnccc2Cl)C(=O)O1
InChIInChI=1S/C12H11ClN2O4/c1-12(2)18-10(16)7(11(17)19-12)5-15-9-6-14-4-3-8(9)13/h3-6,15H,1-2H3
InChIKeyJIUWEBUSXVPQKN-UHFFFAOYSA-N
MW282.68 g/mol
LogP1.87
Rot. Bonds2

About 5-[[(4-chloro-3-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[[(4-chloro-3-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 139207479) has the molecular formula C12H11ClN2O4 and a molecular weight of 282.68 g/mol. Its IUPAC name is 5-[[(4-chloro-3-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[(4-chloro-3-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID139207479
Molecular FormulaC12H11ClN2O4
Molecular Weight282.68 g/mol
Exact Mass282.04
IUPAC Name5-[[(4-chloro-3-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2cnccc2Cl)C(=O)O1
InChIInChI=1S/C12H11ClN2O4/c1-12(2)18-10(16)7(11(17)19-12)5-15-9-6-14-4-3-8(9)13/h3-6,15H,1-2H3
InChIKeyJIUWEBUSXVPQKN-UHFFFAOYSA-N
XLogP1.87
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.68
LogP ≤ 51.87
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 5-[[(4-chloro-3-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[(4-chloro-3-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 139207479) is 5-[[(4-chloro-3-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[(4-chloro-3-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[(4-chloro-3-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2cnccc2Cl)C(=O)O1.
What is the InChIKey of 5-[[(4-chloro-3-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is JIUWEBUSXVPQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O4/c1-12(2)18-10(16)7(11(17)19-12)5-15-9-6-14-4-3-8(9)13/h3-6,15H,1-2H3.
What are the key properties of 5-[[(4-chloro-3-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[(4-chloro-3-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 282.68 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-chloro-3-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 139207479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).