5-[(3-chloroanilino)methylidene]-2,2-dimethyl-(514C)1,3-dioxane-4,6-dione

C13H12ClNO4 — CID 11482981

IUPAC5-[(3-chloroanilino)methylidene]-2,2-dimethyl-(514C)1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)[14C](=CNc2cccc(Cl)c2)C(=O)O1
InChIInChI=1S/C13H12ClNO4/c1-13(2)18-11(16)10(12(17)19-13)7-15-9-5-3-4-8(14)6-9/h3-7,15H,1-2H3/i10+2
InChIKeyBXCKPHZYEFTHKO-HRVHXUPCSA-N
MW283.69 g/mol
LogP2.47
Rot. Bonds2

About 5-[(3-chloroanilino)methylidene]-2,2-dimethyl-(514C)1,3-dioxane-4,6-dione

5-[(3-chloroanilino)methylidene]-2,2-dimethyl-(514C)1,3-dioxane-4,6-dione (PubChem CID 11482981) has the molecular formula C13H12ClNO4 and a molecular weight of 283.69 g/mol. Its IUPAC name is 5-[(3-chloroanilino)methylidene]-2,2-dimethyl-(514C)1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(3-chloroanilino)methylidene]-2,2-dimethyl-(514C)1,3-dioxane-4,6-dione
PubChem CID11482981
Molecular FormulaC13H12ClNO4
Molecular Weight283.69 g/mol
Exact Mass283.05
IUPAC Name5-[(3-chloroanilino)methylidene]-2,2-dimethyl-(514C)1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)[14C](=CNc2cccc(Cl)c2)C(=O)O1
InChIInChI=1S/C13H12ClNO4/c1-13(2)18-11(16)10(12(17)19-13)7-15-9-5-3-4-8(14)6-9/h3-7,15H,1-2H3/i10+2
InChIKeyBXCKPHZYEFTHKO-HRVHXUPCSA-N
XLogP2.47
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.69
LogP ≤ 52.47
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': '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-[(3-chloroanilino)methylidene]-2,2-dimethyl-(514C)1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(3-chloroanilino)methylidene]-2,2-dimethyl-(514C)1,3-dioxane-4,6-dione (CID 11482981) is 5-[(3-chloroanilino)methylidene]-2,2-dimethyl-(514C)1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(3-chloroanilino)methylidene]-2,2-dimethyl-(514C)1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(3-chloroanilino)methylidene]-2,2-dimethyl-(514C)1,3-dioxane-4,6-dione is CC1(C)OC(=O)[14C](=CNc2cccc(Cl)c2)C(=O)O1.
What is the InChIKey of 5-[(3-chloroanilino)methylidene]-2,2-dimethyl-(514C)1,3-dioxane-4,6-dione?
The InChIKey is BXCKPHZYEFTHKO-HRVHXUPCSA-N. The full InChI is InChI=1S/C13H12ClNO4/c1-13(2)18-11(16)10(12(17)19-13)7-15-9-5-3-4-8(14)6-9/h3-7,15H,1-2H3/i10+2.
What are the key properties of 5-[(3-chloroanilino)methylidene]-2,2-dimethyl-(514C)1,3-dioxane-4,6-dione?
5-[(3-chloroanilino)methylidene]-2,2-dimethyl-(514C)1,3-dioxane-4,6-dione has a molecular weight of 283.69 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloroanilino)methylidene]-2,2-dimethyl-(514C)1,3-dioxane-4,6-dione is sourced from PubChem (CID 11482981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).