5-(anilinomethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione

C13H13NO4 — CID 576126

IUPAC5-(anilinomethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccccc2)C(=O)O1
InChIInChI=1S/C13H13NO4/c1-13(2)17-11(15)10(12(16)18-13)8-14-9-6-4-3-5-7-9/h3-8,14H,1-2H3
InChIKeyGTAWFIKDUIDKEP-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.82
Rot. Bonds2

About 5-(anilinomethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione

5-(anilinomethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 576126) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 5-(anilinomethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-(anilinomethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID576126
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name5-(anilinomethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccccc2)C(=O)O1
InChIInChI=1S/C13H13NO4/c1-13(2)17-11(15)10(12(16)18-13)8-14-9-6-4-3-5-7-9/h3-8,14H,1-2H3
InChIKeyGTAWFIKDUIDKEP-UHFFFAOYSA-N
XLogP1.82
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.82
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-(anilinomethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-(anilinomethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 576126) is 5-(anilinomethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-(anilinomethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-(anilinomethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2ccccc2)C(=O)O1.
What is the InChIKey of 5-(anilinomethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is GTAWFIKDUIDKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-13(2)17-11(15)10(12(16)18-13)8-14-9-6-4-3-5-7-9/h3-8,14H,1-2H3.
What are the key properties of 5-(anilinomethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-(anilinomethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 247.25 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(anilinomethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 576126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).