dimethyl 2,6-dimethyl-4-(3-oxido-2,1,3-benzoxadiazol-3-ium-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate

C17H17N3O6 — CID 11792784

About dimethyl 2,6-dimethyl-4-(3-oxido-2,1,3-benzoxadiazol-3-ium-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 2,6-dimethyl-4-(3-oxido-2,1,3-benzoxadiazol-3-ium-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 11792784) has the molecular formula C17H17N3O6 and a molecular weight of 359.34 g/mol. Its IUPAC name is dimethyl 2,6-dimethyl-4-(3-oxido-2,1,3-benzoxadiazol-3-ium-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 2,6-dimethyl-4-(3-oxido-2,1,3-benzoxadiazol-3-ium-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 11792784
• Molecular Formula: C17H17N3O6
• Molecular Weight: 359.34 g/mol
• Exact Mass: 359.11
• IUPAC Name: dimethyl 2,6-dimethyl-4-(3-oxido-2,1,3-benzoxadiazol-3-ium-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc2no[n+]([O-])c12
• InChI: InChI=1S/C17H17N3O6/c1-8-12(16(21)24-3)14(13(9(2)18-8)17(22)25-4)10-6-5-7-11-15(10)20(23)26-19-11/h5-7,14,18H,1-4H3
• InChIKey: JKIXMBNZEMATKE-UHFFFAOYSA-N
• XLogP: 1.04
• TPSA: 117.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.34
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,6-dimethyl-4-(3-oxido-2,1,3-benzoxadiazol-3-ium-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of dimethyl 2,6-dimethyl-4-(3-oxido-2,1,3-benzoxadiazol-3-ium-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 11792784) is dimethyl 2,6-dimethyl-4-(3-oxido-2,1,3-benzoxadiazol-3-ium-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for dimethyl 2,6-dimethyl-4-(3-oxido-2,1,3-benzoxadiazol-3-ium-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for dimethyl 2,6-dimethyl-4-(3-oxido-2,1,3-benzoxadiazol-3-ium-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc2no[n+]([O-])c12.

What is the InChIKey of dimethyl 2,6-dimethyl-4-(3-oxido-2,1,3-benzoxadiazol-3-ium-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is JKIXMBNZEMATKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O6/c1-8-12(16(21)24-3)14(13(9(2)18-8)17(22)25-4)10-6-5-7-11-15(10)20(23)26-19-11/h5-7,14,18H,1-4H3.

What are the key properties of dimethyl 2,6-dimethyl-4-(3-oxido-2,1,3-benzoxadiazol-3-ium-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate?

dimethyl 2,6-dimethyl-4-(3-oxido-2,1,3-benzoxadiazol-3-ium-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 359.34 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2,6-dimethyl-4-(3-oxido-2,1,3-benzoxadiazol-3-ium-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 11792784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).