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

C15H15N5O4 — CID 168538019

IUPAC2,2-dimethyl-5-[[4-(2-methyltetrazol-5-yl)anilino]methylidene]-1,3-dioxane-4,6-dione
SMILESCn1nnc(-c2ccc(NC=C3C(=O)OC(C)(C)OC3=O)cc2)n1
InChIInChI=1S/C15H15N5O4/c1-15(2)23-13(21)11(14(22)24-15)8-16-10-6-4-9(5-7-10)12-17-19-20(3)18-12/h4-8,16H,1-3H3
InChIKeyLJJSXAPRXMOARL-UHFFFAOYSA-N
MW329.32 g/mol
LogP1.01
Rot. Bonds3

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

2,2-dimethyl-5-[[4-(2-methyltetrazol-5-yl)anilino]methylidene]-1,3-dioxane-4,6-dione (PubChem CID 168538019) has the molecular formula C15H15N5O4 and a molecular weight of 329.32 g/mol. Its IUPAC name is 2,2-dimethyl-5-[[4-(2-methyltetrazol-5-yl)anilino]methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[[4-(2-methyltetrazol-5-yl)anilino]methylidene]-1,3-dioxane-4,6-dione
PubChem CID168538019
Molecular FormulaC15H15N5O4
Molecular Weight329.32 g/mol
Exact Mass329.11
IUPAC Name2,2-dimethyl-5-[[4-(2-methyltetrazol-5-yl)anilino]methylidene]-1,3-dioxane-4,6-dione
SMILESCn1nnc(-c2ccc(NC=C3C(=O)OC(C)(C)OC3=O)cc2)n1
InChIInChI=1S/C15H15N5O4/c1-15(2)23-13(21)11(14(22)24-15)8-16-10-6-4-9(5-7-10)12-17-19-20(3)18-12/h4-8,16H,1-3H3
InChIKeyLJJSXAPRXMOARL-UHFFFAOYSA-N
XLogP1.01
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[[4-(2-methyltetrazol-5-yl)anilino]methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[[4-(2-methyltetrazol-5-yl)anilino]methylidene]-1,3-dioxane-4,6-dione (CID 168538019) is 2,2-dimethyl-5-[[4-(2-methyltetrazol-5-yl)anilino]methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[[4-(2-methyltetrazol-5-yl)anilino]methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[[4-(2-methyltetrazol-5-yl)anilino]methylidene]-1,3-dioxane-4,6-dione is Cn1nnc(-c2ccc(NC=C3C(=O)OC(C)(C)OC3=O)cc2)n1.
What is the InChIKey of 2,2-dimethyl-5-[[4-(2-methyltetrazol-5-yl)anilino]methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is LJJSXAPRXMOARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O4/c1-15(2)23-13(21)11(14(22)24-15)8-16-10-6-4-9(5-7-10)12-17-19-20(3)18-12/h4-8,16H,1-3H3.
What are the key properties of 2,2-dimethyl-5-[[4-(2-methyltetrazol-5-yl)anilino]methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[[4-(2-methyltetrazol-5-yl)anilino]methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 329.32 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[[4-(2-methyltetrazol-5-yl)anilino]methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168538019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).