N-[(Z)-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine

C21H18BrFN4O4 — CID 126113281

About N-[(Z)-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine

N-[(Z)-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine (PubChem CID 126113281) has the molecular formula C21H18BrFN4O4 and a molecular weight of 489.30 g/mol. Its IUPAC name is N-[(Z)-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine.

Molecular Properties

• Compound Name: N-[(Z)-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine
• PubChem CID: 126113281
• Molecular Formula: C21H18BrFN4O4
• Molecular Weight: 489.30 g/mol
• Exact Mass: 488.05
• IUPAC Name: N-[(Z)-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine
• SMILES: CCOc1cc(/C=N\Nc2ncccc2[N+](=O)[O-])c(Br)cc1OCc1ccc(F)cc1
• InChI: InChI=1S/C21H18BrFN4O4/c1-2-30-19-10-15(12-25-26-21-18(27(28)29)4-3-9-24-21)17(22)11-20(19)31-13-14-5-7-16(23)8-6-14/h3-12H,2,13H2,1H3,(H,24,26)/b25-12-
• InChIKey: NNXSOBOKHVLIHL-ROTLSHHCSA-N
• XLogP: 5.32
• TPSA: 98.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.30
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 N-[(Z)-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine?

The IUPAC name of N-[(Z)-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine (CID 126113281) is N-[(Z)-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine.

What is the SMILES notation for N-[(Z)-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine?

The canonical SMILES for N-[(Z)-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine is CCOc1cc(/C=N\Nc2ncccc2[N+](=O)[O-])c(Br)cc1OCc1ccc(F)cc1.

What is the InChIKey of N-[(Z)-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine?

The InChIKey is NNXSOBOKHVLIHL-ROTLSHHCSA-N. The full InChI is InChI=1S/C21H18BrFN4O4/c1-2-30-19-10-15(12-25-26-21-18(27(28)29)4-3-9-24-21)17(22)11-20(19)31-13-14-5-7-16(23)8-6-14/h3-12H,2,13H2,1H3,(H,24,26)/b25-12-.

What are the key properties of N-[(Z)-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine?

N-[(Z)-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine has a molecular weight of 489.30 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine is sourced from PubChem (CID 126113281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).