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

C19H14BrIN4O3 — CID 126100338

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

N-[(Z)-[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine (PubChem CID 126100338) has the molecular formula C19H14BrIN4O3 and a molecular weight of 553.15 g/mol. Its IUPAC name is N-[(Z)-[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine.

Molecular Properties

• Compound Name: N-[(Z)-[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine
• PubChem CID: 126100338
• Molecular Formula: C19H14BrIN4O3
• Molecular Weight: 553.15 g/mol
• Exact Mass: 551.93
• IUPAC Name: N-[(Z)-[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine
• SMILES: O=[N+]([O-])c1cccnc1N/N=C\c1ccc(OCc2ccc(I)cc2)c(Br)c1
• InChI: InChI=1S/C19H14BrIN4O3/c20-16-10-14(11-23-24-19-17(25(26)27)2-1-9-22-19)5-8-18(16)28-12-13-3-6-15(21)7-4-13/h1-11H,12H2,(H,22,24)/b23-11-
• InChIKey: CDDBMULOBFVPPN-KSEXSDGBSA-N
• XLogP: 5.38
• TPSA: 89.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.15
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine?

The IUPAC name of N-[(Z)-[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine (CID 126100338) is N-[(Z)-[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine.

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

The canonical SMILES for N-[(Z)-[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine is O=[N+]([O-])c1cccnc1N/N=C\c1ccc(OCc2ccc(I)cc2)c(Br)c1.

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

The InChIKey is CDDBMULOBFVPPN-KSEXSDGBSA-N. The full InChI is InChI=1S/C19H14BrIN4O3/c20-16-10-14(11-23-24-19-17(25(26)27)2-1-9-22-19)5-8-18(16)28-12-13-3-6-15(21)7-4-13/h1-11H,12H2,(H,22,24)/b23-11-.

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

N-[(Z)-[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine has a molecular weight of 553.15 g/mol, XLogP of 5.38, 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-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine is sourced from PubChem (CID 126100338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).