ethyl 2-[5-bromo-2-ethoxy-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetate

C18H19BrN4O6 — CID 126078647

About ethyl 2-[5-bromo-2-ethoxy-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetate

ethyl 2-[5-bromo-2-ethoxy-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 126078647) has the molecular formula C18H19BrN4O6 and a molecular weight of 467.28 g/mol. Its IUPAC name is ethyl 2-[5-bromo-2-ethoxy-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[5-bromo-2-ethoxy-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetate
• PubChem CID: 126078647
• Molecular Formula: C18H19BrN4O6
• Molecular Weight: 467.28 g/mol
• Exact Mass: 466.05
• IUPAC Name: ethyl 2-[5-bromo-2-ethoxy-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1cc(Br)c(/C=N\Nc2ncccc2[N+](=O)[O-])cc1OCC
• InChI: InChI=1S/C18H19BrN4O6/c1-3-27-15-8-12(13(19)9-16(15)29-11-17(24)28-4-2)10-21-22-18-14(23(25)26)6-5-7-20-18/h5-10H,3-4,11H2,1-2H3,(H,20,22)/b21-10-
• InChIKey: JNDXUOQCWNMWQV-FBHDLOMBSA-N
• XLogP: 3.54
• TPSA: 125.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.28
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 ethyl 2-[5-bromo-2-ethoxy-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetate?

The IUPAC name of ethyl 2-[5-bromo-2-ethoxy-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetate (CID 126078647) is ethyl 2-[5-bromo-2-ethoxy-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetate.

What is the SMILES notation for ethyl 2-[5-bromo-2-ethoxy-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetate?

The canonical SMILES for ethyl 2-[5-bromo-2-ethoxy-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetate is CCOC(=O)COc1cc(Br)c(/C=N\Nc2ncccc2[N+](=O)[O-])cc1OCC.

What is the InChIKey of ethyl 2-[5-bromo-2-ethoxy-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetate?

The InChIKey is JNDXUOQCWNMWQV-FBHDLOMBSA-N. The full InChI is InChI=1S/C18H19BrN4O6/c1-3-27-15-8-12(13(19)9-16(15)29-11-17(24)28-4-2)10-21-22-18-14(23(25)26)6-5-7-20-18/h5-10H,3-4,11H2,1-2H3,(H,20,22)/b21-10-.

What are the key properties of ethyl 2-[5-bromo-2-ethoxy-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetate?

ethyl 2-[5-bromo-2-ethoxy-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 467.28 g/mol, XLogP of 3.54, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-bromo-2-ethoxy-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126078647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).