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

C12H10ClFN2O4 — CID 170562895

IUPAC5-[[(2-chloro-3-fluoro-4-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccnc(Cl)c2F)C(=O)O1
InChIInChI=1S/C12H10ClFN2O4/c1-12(2)19-10(17)6(11(18)20-12)5-16-7-3-4-15-9(13)8(7)14/h3-5H,1-2H3,(H,15,16)
InChIKeyCHCPOHHTSUJPJY-UHFFFAOYSA-N
MW300.67 g/mol
LogP2.01
Rot. Bonds2

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

5-[[(2-chloro-3-fluoro-4-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 170562895) has the molecular formula C12H10ClFN2O4 and a molecular weight of 300.67 g/mol. Its IUPAC name is 5-[[(2-chloro-3-fluoro-4-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[(2-chloro-3-fluoro-4-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID170562895
Molecular FormulaC12H10ClFN2O4
Molecular Weight300.67 g/mol
Exact Mass300.03
IUPAC Name5-[[(2-chloro-3-fluoro-4-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccnc(Cl)c2F)C(=O)O1
InChIInChI=1S/C12H10ClFN2O4/c1-12(2)19-10(17)6(11(18)20-12)5-16-7-3-4-15-9(13)8(7)14/h3-5H,1-2H3,(H,15,16)
InChIKeyCHCPOHHTSUJPJY-UHFFFAOYSA-N
XLogP2.01
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.67
LogP ≤ 52.01
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-chloro-3-fluoro-4-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[(2-chloro-3-fluoro-4-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 170562895) is 5-[[(2-chloro-3-fluoro-4-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[(2-chloro-3-fluoro-4-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[(2-chloro-3-fluoro-4-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2ccnc(Cl)c2F)C(=O)O1.
What is the InChIKey of 5-[[(2-chloro-3-fluoro-4-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is CHCPOHHTSUJPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2O4/c1-12(2)19-10(17)6(11(18)20-12)5-16-7-3-4-15-9(13)8(7)14/h3-5H,1-2H3,(H,15,16).
What are the key properties of 5-[[(2-chloro-3-fluoro-4-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[(2-chloro-3-fluoro-4-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 300.67 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-chloro-3-fluoro-4-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 170562895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).