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

C14H15NO4 — CID 3400759

IUPAC2,2-dimethyl-5-[(2-methylanilino)methylidene]-1,3-dioxane-4,6-dione
SMILESCc1ccccc1NC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C14H15NO4/c1-9-6-4-5-7-11(9)15-8-10-12(16)18-14(2,3)19-13(10)17/h4-8,15H,1-3H3
InChIKeySVLVTOKDVXFORE-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.13
Rot. Bonds2

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

2,2-dimethyl-5-[(2-methylanilino)methylidene]-1,3-dioxane-4,6-dione (PubChem CID 3400759) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(2-methylanilino)methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[(2-methylanilino)methylidene]-1,3-dioxane-4,6-dione
PubChem CID3400759
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name2,2-dimethyl-5-[(2-methylanilino)methylidene]-1,3-dioxane-4,6-dione
SMILESCc1ccccc1NC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C14H15NO4/c1-9-6-4-5-7-11(9)15-8-10-12(16)18-14(2,3)19-13(10)17/h4-8,15H,1-3H3
InChIKeySVLVTOKDVXFORE-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'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[(2-methylanilino)methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[(2-methylanilino)methylidene]-1,3-dioxane-4,6-dione (CID 3400759) is 2,2-dimethyl-5-[(2-methylanilino)methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[(2-methylanilino)methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[(2-methylanilino)methylidene]-1,3-dioxane-4,6-dione is Cc1ccccc1NC=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 2,2-dimethyl-5-[(2-methylanilino)methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is SVLVTOKDVXFORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-9-6-4-5-7-11(9)15-8-10-12(16)18-14(2,3)19-13(10)17/h4-8,15H,1-3H3.
What are the key properties of 2,2-dimethyl-5-[(2-methylanilino)methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[(2-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-[(2-methylanilino)methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 3400759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).