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

C14H15NO4 — CID 2751153

IUPAC2,2-dimethyl-5-[(4-methylanilino)methylidene]-1,3-dioxane-4,6-dione
SMILESCc1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C14H15NO4/c1-9-4-6-10(7-5-9)15-8-11-12(16)18-14(2,3)19-13(11)17/h4-8,15H,1-3H3
InChIKeyQCMGUPCNKXGAHM-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.13
Rot. Bonds2

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

2,2-dimethyl-5-[(4-methylanilino)methylidene]-1,3-dioxane-4,6-dione (PubChem CID 2751153) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(4-methylanilino)methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[(4-methylanilino)methylidene]-1,3-dioxane-4,6-dione
PubChem CID2751153
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name2,2-dimethyl-5-[(4-methylanilino)methylidene]-1,3-dioxane-4,6-dione
SMILESCc1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C14H15NO4/c1-9-4-6-10(7-5-9)15-8-11-12(16)18-14(2,3)19-13(11)17/h4-8,15H,1-3H3
InChIKeyQCMGUPCNKXGAHM-UHFFFAOYSA-N
XLogP2.13
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.13
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'}

Analyze 2,2-dimethyl-5-[(4-methylanilino)methylidene]-1,3-dioxane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[(4-methylanilino)methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[(4-methylanilino)methylidene]-1,3-dioxane-4,6-dione (CID 2751153) is 2,2-dimethyl-5-[(4-methylanilino)methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[(4-methylanilino)methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[(4-methylanilino)methylidene]-1,3-dioxane-4,6-dione is Cc1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1.
What is the InChIKey of 2,2-dimethyl-5-[(4-methylanilino)methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is QCMGUPCNKXGAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-9-4-6-10(7-5-9)15-8-11-12(16)18-14(2,3)19-13(11)17/h4-8,15H,1-3H3.
What are the key properties of 2,2-dimethyl-5-[(4-methylanilino)methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[(4-methylanilino)methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 261.28 g/mol, XLogP of 2.13, 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-[(4-methylanilino)methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 2751153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).