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

C12H10Cl2N2O4 — CID 23156460

IUPAC5-[[(2,6-dichloro-4-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2cc(Cl)nc(Cl)c2)C(=O)O1
InChIInChI=1S/C12H10Cl2N2O4/c1-12(2)19-10(17)7(11(18)20-12)5-15-6-3-8(13)16-9(14)4-6/h3-5H,1-2H3,(H,15,16)
InChIKeyMGRIBXWIJKRRKZ-UHFFFAOYSA-N
MW317.13 g/mol
LogP2.52
Rot. Bonds2

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

5-[[(2,6-dichloro-4-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 23156460) has the molecular formula C12H10Cl2N2O4 and a molecular weight of 317.13 g/mol. Its IUPAC name is 5-[[(2,6-dichloro-4-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[(2,6-dichloro-4-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID23156460
Molecular FormulaC12H10Cl2N2O4
Molecular Weight317.13 g/mol
Exact Mass316.00
IUPAC Name5-[[(2,6-dichloro-4-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2cc(Cl)nc(Cl)c2)C(=O)O1
InChIInChI=1S/C12H10Cl2N2O4/c1-12(2)19-10(17)7(11(18)20-12)5-15-6-3-8(13)16-9(14)4-6/h3-5H,1-2H3,(H,15,16)
InChIKeyMGRIBXWIJKRRKZ-UHFFFAOYSA-N
XLogP2.52
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.13
LogP ≤ 52.52
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': '2-halo_pyridine', '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-[[(2,6-dichloro-4-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[(2,6-dichloro-4-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 23156460) is 5-[[(2,6-dichloro-4-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[(2,6-dichloro-4-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[(2,6-dichloro-4-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2cc(Cl)nc(Cl)c2)C(=O)O1.
What is the InChIKey of 5-[[(2,6-dichloro-4-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is MGRIBXWIJKRRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2O4/c1-12(2)19-10(17)7(11(18)20-12)5-15-6-3-8(13)16-9(14)4-6/h3-5H,1-2H3,(H,15,16).
What are the key properties of 5-[[(2,6-dichloro-4-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[(2,6-dichloro-4-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 317.13 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2,6-dichloro-4-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 23156460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).