1-[3-[(5-bromo-2-pyridinyl)oxy]azetidin-1-yl]-2-pyridazin-3-ylethanone;(4-nitrophenyl) 3-[(5-bromo-2-pyridinyl)oxy]azetidine-1-carboxylate

C29H25Br2N7O7 — CID 157166501

About 1-[3-[(5-bromo-2-pyridinyl)oxy]azetidin-1-yl]-2-pyridazin-3-ylethanone;(4-nitrophenyl) 3-[(5-bromo-2-pyridinyl)oxy]azetidine-1-carboxylate

1-[3-[(5-bromo-2-pyridinyl)oxy]azetidin-1-yl]-2-pyridazin-3-ylethanone;(4-nitrophenyl) 3-[(5-bromo-2-pyridinyl)oxy]azetidine-1-carboxylate (PubChem CID 157166501) has the molecular formula C29H25Br2N7O7 and a molecular weight of 743.37 g/mol. Its IUPAC name is 1-[3-[(5-bromo-2-pyridinyl)oxy]azetidin-1-yl]-2-pyridazin-3-ylethanone;(4-nitrophenyl) 3-[(5-bromo-2-pyridinyl)oxy]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: 1-[3-[(5-bromo-2-pyridinyl)oxy]azetidin-1-yl]-2-pyridazin-3-ylethanone;(4-nitrophenyl) 3-[(5-bromo-2-pyridinyl)oxy]azetidine-1-carboxylate
• PubChem CID: 157166501
• Molecular Formula: C29H25Br2N7O7
• Molecular Weight: 743.37 g/mol
• Exact Mass: 741.02
• IUPAC Name: 1-[3-[(5-bromo-2-pyridinyl)oxy]azetidin-1-yl]-2-pyridazin-3-ylethanone;(4-nitrophenyl) 3-[(5-bromo-2-pyridinyl)oxy]azetidine-1-carboxylate
• SMILES: O=C(Cc1cccnn1)N1CC(Oc2ccc(Br)cn2)C1.O=C(Oc1ccc([N+](=O)[O-])cc1)N1CC(Oc2ccc(Br)cn2)C1
• InChI: InChI=1S/C15H12BrN3O5.C14H13BrN4O2/c16-10-1-6-14(17-7-10)23-13-8-18(9-13)15(20)24-12-4-2-11(3-5-12)19(21)22;15-10-3-4-13(16-7-10)21-12-8-19(9-12)14(20)6-11-2-1-5-17-18-11/h1-7,13H,8-9H2;1-5,7,12H,6,8-9H2
• InChIKey: AMYXPVAOPYCLQJ-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 163.01 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.37
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-bromo-2-pyridinyl)oxy]azetidin-1-yl]-2-pyridazin-3-ylethanone;(4-nitrophenyl) 3-[(5-bromo-2-pyridinyl)oxy]azetidine-1-carboxylate?

The IUPAC name of 1-[3-[(5-bromo-2-pyridinyl)oxy]azetidin-1-yl]-2-pyridazin-3-ylethanone;(4-nitrophenyl) 3-[(5-bromo-2-pyridinyl)oxy]azetidine-1-carboxylate (CID 157166501) is 1-[3-[(5-bromo-2-pyridinyl)oxy]azetidin-1-yl]-2-pyridazin-3-ylethanone;(4-nitrophenyl) 3-[(5-bromo-2-pyridinyl)oxy]azetidine-1-carboxylate.

What is the SMILES notation for 1-[3-[(5-bromo-2-pyridinyl)oxy]azetidin-1-yl]-2-pyridazin-3-ylethanone;(4-nitrophenyl) 3-[(5-bromo-2-pyridinyl)oxy]azetidine-1-carboxylate?

The canonical SMILES for 1-[3-[(5-bromo-2-pyridinyl)oxy]azetidin-1-yl]-2-pyridazin-3-ylethanone;(4-nitrophenyl) 3-[(5-bromo-2-pyridinyl)oxy]azetidine-1-carboxylate is O=C(Cc1cccnn1)N1CC(Oc2ccc(Br)cn2)C1.O=C(Oc1ccc([N+](=O)[O-])cc1)N1CC(Oc2ccc(Br)cn2)C1.

What is the InChIKey of 1-[3-[(5-bromo-2-pyridinyl)oxy]azetidin-1-yl]-2-pyridazin-3-ylethanone;(4-nitrophenyl) 3-[(5-bromo-2-pyridinyl)oxy]azetidine-1-carboxylate?

The InChIKey is AMYXPVAOPYCLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O5.C14H13BrN4O2/c16-10-1-6-14(17-7-10)23-13-8-18(9-13)15(20)24-12-4-2-11(3-5-12)19(21)22;15-10-3-4-13(16-7-10)21-12-8-19(9-12)14(20)6-11-2-1-5-17-18-11/h1-7,13H,8-9H2;1-5,7,12H,6,8-9H2.

What are the key properties of 1-[3-[(5-bromo-2-pyridinyl)oxy]azetidin-1-yl]-2-pyridazin-3-ylethanone;(4-nitrophenyl) 3-[(5-bromo-2-pyridinyl)oxy]azetidine-1-carboxylate?

1-[3-[(5-bromo-2-pyridinyl)oxy]azetidin-1-yl]-2-pyridazin-3-ylethanone;(4-nitrophenyl) 3-[(5-bromo-2-pyridinyl)oxy]azetidine-1-carboxylate has a molecular weight of 743.37 g/mol, XLogP of 4.48, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(5-bromo-2-pyridinyl)oxy]azetidin-1-yl]-2-pyridazin-3-ylethanone;(4-nitrophenyl) 3-[(5-bromo-2-pyridinyl)oxy]azetidine-1-carboxylate is sourced from PubChem (CID 157166501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).