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

C14H17ClN2O4 — CID 164910229

IUPAC5-[[(6-chloro-3-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;ethane
SMILESCC.CC1(C)OC(=O)C(=CNc2ccc(Cl)nc2)C(=O)O1
InChIInChI=1S/C12H11ClN2O4.C2H6/c1-12(2)18-10(16)8(11(17)19-12)6-14-7-3-4-9(13)15-5-7;1-2/h3-6,14H,1-2H3;1-2H3
InChIKeyMXCCDXBRYBJPKY-UHFFFAOYSA-N
MW312.75 g/mol
LogP2.89
Rot. Bonds2

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

5-[[(6-chloro-3-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;ethane (PubChem CID 164910229) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is 5-[[(6-chloro-3-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;ethane.

Molecular Properties

Compound Name5-[[(6-chloro-3-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;ethane
PubChem CID164910229
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name5-[[(6-chloro-3-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;ethane
SMILESCC.CC1(C)OC(=O)C(=CNc2ccc(Cl)nc2)C(=O)O1
InChIInChI=1S/C12H11ClN2O4.C2H6/c1-12(2)18-10(16)8(11(17)19-12)6-14-7-3-4-9(13)15-5-7;1-2/h3-6,14H,1-2H3;1-2H3
InChIKeyMXCCDXBRYBJPKY-UHFFFAOYSA-N
XLogP2.89
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 52.89
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-[[(6-chloro-3-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;ethane?
The IUPAC name of 5-[[(6-chloro-3-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;ethane (CID 164910229) is 5-[[(6-chloro-3-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;ethane.
What is the SMILES notation for 5-[[(6-chloro-3-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;ethane?
The canonical SMILES for 5-[[(6-chloro-3-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;ethane is CC.CC1(C)OC(=O)C(=CNc2ccc(Cl)nc2)C(=O)O1.
What is the InChIKey of 5-[[(6-chloro-3-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;ethane?
The InChIKey is MXCCDXBRYBJPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O4.C2H6/c1-12(2)18-10(16)8(11(17)19-12)6-14-7-3-4-9(13)15-5-7;1-2/h3-6,14H,1-2H3;1-2H3.
What are the key properties of 5-[[(6-chloro-3-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;ethane?
5-[[(6-chloro-3-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;ethane has a molecular weight of 312.75 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(6-chloro-3-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;ethane is sourced from PubChem (CID 164910229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).