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

C13H10Cl3NO4 — CID 168536672

IUPAC2,2-dimethyl-5-[(3,4,5-trichloroanilino)methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2cc(Cl)c(Cl)c(Cl)c2)C(=O)O1
InChIInChI=1S/C13H10Cl3NO4/c1-13(2)20-11(18)7(12(19)21-13)5-17-6-3-8(14)10(16)9(15)4-6/h3-5,17H,1-2H3
InChIKeyVEHGVZODWIDYHO-UHFFFAOYSA-N
MW350.59 g/mol
LogP3.78
Rot. Bonds2

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

2,2-dimethyl-5-[(3,4,5-trichloroanilino)methylidene]-1,3-dioxane-4,6-dione (PubChem CID 168536672) has the molecular formula C13H10Cl3NO4 and a molecular weight of 350.59 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(3,4,5-trichloroanilino)methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[(3,4,5-trichloroanilino)methylidene]-1,3-dioxane-4,6-dione
PubChem CID168536672
Molecular FormulaC13H10Cl3NO4
Molecular Weight350.59 g/mol
Exact Mass348.97
IUPAC Name2,2-dimethyl-5-[(3,4,5-trichloroanilino)methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2cc(Cl)c(Cl)c(Cl)c2)C(=O)O1
InChIInChI=1S/C13H10Cl3NO4/c1-13(2)20-11(18)7(12(19)21-13)5-17-6-3-8(14)10(16)9(15)4-6/h3-5,17H,1-2H3
InChIKeyVEHGVZODWIDYHO-UHFFFAOYSA-N
XLogP3.78
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.59
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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-[(3,4,5-trichloroanilino)methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[(3,4,5-trichloroanilino)methylidene]-1,3-dioxane-4,6-dione (CID 168536672) is 2,2-dimethyl-5-[(3,4,5-trichloroanilino)methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[(3,4,5-trichloroanilino)methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[(3,4,5-trichloroanilino)methylidene]-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2cc(Cl)c(Cl)c(Cl)c2)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-[(3,4,5-trichloroanilino)methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is VEHGVZODWIDYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl3NO4/c1-13(2)20-11(18)7(12(19)21-13)5-17-6-3-8(14)10(16)9(15)4-6/h3-5,17H,1-2H3.
What are the key properties of 2,2-dimethyl-5-[(3,4,5-trichloroanilino)methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[(3,4,5-trichloroanilino)methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 350.59 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[(3,4,5-trichloroanilino)methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168536672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).