2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]acetamide

C23H19BrN6O6 — CID 126199740

About 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]acetamide

2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]acetamide (PubChem CID 126199740) has the molecular formula C23H19BrN6O6 and a molecular weight of 555.35 g/mol. Its IUPAC name is 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]acetamide
• PubChem CID: 126199740
• Molecular Formula: C23H19BrN6O6
• Molecular Weight: 555.35 g/mol
• Exact Mass: 554.05
• IUPAC Name: 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]acetamide
• SMILES: COCc1c(Br)c(C)nc(OCC(=O)N/N=C/c2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)c1C#N
• InChI: InChI=1S/C23H19BrN6O6/c1-14-22(24)19(12-34-2)18(9-25)23(28-14)35-13-20(31)29-27-10-15-3-6-17(7-4-15)36-21-8-5-16(11-26-21)30(32)33/h3-8,10-11H,12-13H2,1-2H3,(H,29,31)/b27-10+
• InChIKey: FARFLPILKKGJBD-YPXUMCKCSA-N
• XLogP: 3.80
• TPSA: 161.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.35
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]acetamide?

The IUPAC name of 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]acetamide (CID 126199740) is 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]acetamide.

What is the SMILES notation for 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]acetamide?

The canonical SMILES for 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]acetamide is COCc1c(Br)c(C)nc(OCC(=O)N/N=C/c2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)c1C#N.

What is the InChIKey of 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]acetamide?

The InChIKey is FARFLPILKKGJBD-YPXUMCKCSA-N. The full InChI is InChI=1S/C23H19BrN6O6/c1-14-22(24)19(12-34-2)18(9-25)23(28-14)35-13-20(31)29-27-10-15-3-6-17(7-4-15)36-21-8-5-16(11-26-21)30(32)33/h3-8,10-11H,12-13H2,1-2H3,(H,29,31)/b27-10+.

What are the key properties of 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]acetamide?

2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]acetamide has a molecular weight of 555.35 g/mol, XLogP of 3.80, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 126199740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).