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

C21H18BrN5O6 — CID 126081092

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

N-[(Z)-[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine (PubChem CID 126081092) has the molecular formula C21H18BrN5O6 and a molecular weight of 516.31 g/mol. Its IUPAC name is N-[(Z)-[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine.

Molecular Properties

• Compound Name: N-[(Z)-[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine
• PubChem CID: 126081092
• Molecular Formula: C21H18BrN5O6
• Molecular Weight: 516.31 g/mol
• Exact Mass: 515.04
• IUPAC Name: N-[(Z)-[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine
• SMILES: CCOc1cc(/C=N\Nc2ncccc2[N+](=O)[O-])c(Br)cc1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C21H18BrN5O6/c1-2-32-19-10-15(12-24-25-21-18(27(30)31)4-3-9-23-21)17(22)11-20(19)33-13-14-5-7-16(8-6-14)26(28)29/h3-12H,2,13H2,1H3,(H,23,25)/b24-12-
• InChIKey: VBVGTMVQMAFSOJ-MSXFZWOLSA-N
• XLogP: 5.08
• TPSA: 142.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.31
LogP ≤ 5	5.08
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 N-[(Z)-[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine?

The IUPAC name of N-[(Z)-[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine (CID 126081092) is N-[(Z)-[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine.

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

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

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

The InChIKey is VBVGTMVQMAFSOJ-MSXFZWOLSA-N. The full InChI is InChI=1S/C21H18BrN5O6/c1-2-32-19-10-15(12-24-25-21-18(27(30)31)4-3-9-23-21)17(22)11-20(19)33-13-14-5-7-16(8-6-14)26(28)29/h3-12H,2,13H2,1H3,(H,23,25)/b24-12-.

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

N-[(Z)-[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine has a molecular weight of 516.31 g/mol, XLogP of 5.08, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine is sourced from PubChem (CID 126081092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).