2,2-dimethyl-5-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]methylidene]-1,3-dioxane-4,6-dione

C16H15N3O5 — CID 168537513

IUPAC2,2-dimethyl-5-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]methylidene]-1,3-dioxane-4,6-dione
SMILESCc1nnc(-c2cccc(NC=C3C(=O)OC(C)(C)OC3=O)c2)o1
InChIInChI=1S/C16H15N3O5/c1-9-18-19-13(22-9)10-5-4-6-11(7-10)17-8-12-14(20)23-16(2,3)24-15(12)21/h4-8,17H,1-3H3
InChIKeyAXIICARLMLZMRM-UHFFFAOYSA-N
MW329.31 g/mol
LogP2.18
Rot. Bonds3

About 2,2-dimethyl-5-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]methylidene]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]methylidene]-1,3-dioxane-4,6-dione (PubChem CID 168537513) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is 2,2-dimethyl-5-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]methylidene]-1,3-dioxane-4,6-dione
PubChem CID168537513
Molecular FormulaC16H15N3O5
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC Name2,2-dimethyl-5-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]methylidene]-1,3-dioxane-4,6-dione
SMILESCc1nnc(-c2cccc(NC=C3C(=O)OC(C)(C)OC3=O)c2)o1
InChIInChI=1S/C16H15N3O5/c1-9-18-19-13(22-9)10-5-4-6-11(7-10)17-8-12-14(20)23-16(2,3)24-15(12)21/h4-8,17H,1-3H3
InChIKeyAXIICARLMLZMRM-UHFFFAOYSA-N
XLogP2.18
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]methylidene]-1,3-dioxane-4,6-dione (CID 168537513) is 2,2-dimethyl-5-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]methylidene]-1,3-dioxane-4,6-dione is Cc1nnc(-c2cccc(NC=C3C(=O)OC(C)(C)OC3=O)c2)o1.
What is the InChIKey of 2,2-dimethyl-5-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is AXIICARLMLZMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5/c1-9-18-19-13(22-9)10-5-4-6-11(7-10)17-8-12-14(20)23-16(2,3)24-15(12)21/h4-8,17H,1-3H3.
What are the key properties of 2,2-dimethyl-5-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 329.31 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168537513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).