N-[(Z)-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5-nitropyridin-2-amine

C19H12BrCl3N4O3 — CID 21209414

About N-[(Z)-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5-nitropyridin-2-amine

N-[(Z)-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5-nitropyridin-2-amine (PubChem CID 21209414) has the molecular formula C19H12BrCl3N4O3 and a molecular weight of 530.59 g/mol. Its IUPAC name is N-[(Z)-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5-nitropyridin-2-amine.

Molecular Properties

• Compound Name: N-[(Z)-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5-nitropyridin-2-amine
• PubChem CID: 21209414
• Molecular Formula: C19H12BrCl3N4O3
• Molecular Weight: 530.59 g/mol
• Exact Mass: 527.92
• IUPAC Name: N-[(Z)-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5-nitropyridin-2-amine
• SMILES: O=[N+]([O-])c1ccc(N/N=C\c2cc(Cl)c(OCc3ccc(Cl)c(Cl)c3)c(Br)c2)nc1
• InChI: InChI=1S/C19H12BrCl3N4O3/c20-14-5-12(8-25-26-18-4-2-13(9-24-18)27(28)29)7-17(23)19(14)30-10-11-1-3-15(21)16(22)6-11/h1-9H,10H2,(H,24,26)/b25-8-
• InChIKey: ZTOKYZMSKYLZHZ-JAHAZDFLSA-N
• XLogP: 6.74
• TPSA: 89.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.59
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5-nitropyridin-2-amine?

The IUPAC name of N-[(Z)-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5-nitropyridin-2-amine (CID 21209414) is N-[(Z)-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5-nitropyridin-2-amine.

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

The canonical SMILES for N-[(Z)-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5-nitropyridin-2-amine is O=[N+]([O-])c1ccc(N/N=C\c2cc(Cl)c(OCc3ccc(Cl)c(Cl)c3)c(Br)c2)nc1.

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

The InChIKey is ZTOKYZMSKYLZHZ-JAHAZDFLSA-N. The full InChI is InChI=1S/C19H12BrCl3N4O3/c20-14-5-12(8-25-26-18-4-2-13(9-24-18)27(28)29)7-17(23)19(14)30-10-11-1-3-15(21)16(22)6-11/h1-9H,10H2,(H,24,26)/b25-8-.

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

N-[(Z)-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5-nitropyridin-2-amine has a molecular weight of 530.59 g/mol, XLogP of 6.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5-nitropyridin-2-amine is sourced from PubChem (CID 21209414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).