N-[(Z)-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-nitropyridin-2-amine

C24H19BrN4O4 — CID 126125993

About N-[(Z)-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-nitropyridin-2-amine

N-[(Z)-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-nitropyridin-2-amine (PubChem CID 126125993) has the molecular formula C24H19BrN4O4 and a molecular weight of 507.34 g/mol. Its IUPAC name is N-[(Z)-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-nitropyridin-2-amine.

Molecular Properties

• Compound Name: N-[(Z)-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-nitropyridin-2-amine
• PubChem CID: 126125993
• Molecular Formula: C24H19BrN4O4
• Molecular Weight: 507.34 g/mol
• Exact Mass: 506.06
• IUPAC Name: N-[(Z)-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-nitropyridin-2-amine
• SMILES: COc1cc(/C=N\Nc2ncccc2[N+](=O)[O-])c(Br)cc1OCc1cccc2ccccc12
• InChI: InChI=1S/C24H19BrN4O4/c1-32-22-12-18(14-27-28-24-21(29(30)31)10-5-11-26-24)20(25)13-23(22)33-15-17-8-4-7-16-6-2-3-9-19(16)17/h2-14H,15H2,1H3,(H,26,28)/b27-14-
• InChIKey: SQCFQBIDZVQESI-VYYCAZPPSA-N
• XLogP: 5.94
• TPSA: 98.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.34
LogP ≤ 5	5.94
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-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-nitropyridin-2-amine?

The IUPAC name of N-[(Z)-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-nitropyridin-2-amine (CID 126125993) is N-[(Z)-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-nitropyridin-2-amine.

What is the SMILES notation for N-[(Z)-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-nitropyridin-2-amine?

The canonical SMILES for N-[(Z)-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-nitropyridin-2-amine is COc1cc(/C=N\Nc2ncccc2[N+](=O)[O-])c(Br)cc1OCc1cccc2ccccc12.

What is the InChIKey of N-[(Z)-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-nitropyridin-2-amine?

The InChIKey is SQCFQBIDZVQESI-VYYCAZPPSA-N. The full InChI is InChI=1S/C24H19BrN4O4/c1-32-22-12-18(14-27-28-24-21(29(30)31)10-5-11-26-24)20(25)13-23(22)33-15-17-8-4-7-16-6-2-3-9-19(16)17/h2-14H,15H2,1H3,(H,26,28)/b27-14-.

What are the key properties of N-[(Z)-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-nitropyridin-2-amine?

N-[(Z)-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-nitropyridin-2-amine has a molecular weight of 507.34 g/mol, XLogP of 5.94, 8 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-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-nitropyridin-2-amine is sourced from PubChem (CID 126125993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).