2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]acetamide

C22H17BrClN5O6 — CID 98119935

About 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]acetamide

2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]acetamide (PubChem CID 98119935) has the molecular formula C22H17BrClN5O6 and a molecular weight of 562.76 g/mol. Its IUPAC name is 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]acetamide
• PubChem CID: 98119935
• Molecular Formula: C22H17BrClN5O6
• Molecular Weight: 562.76 g/mol
• Exact Mass: 561.01
• IUPAC Name: 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]acetamide
• SMILES: COCc1c(Br)c(C)nc(OCC(=O)N/N=C\c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)c1C#N
• InChI: InChI=1S/C22H17BrClN5O6/c1-12-21(23)17(10-33-2)16(8-25)22(27-12)34-11-20(30)28-26-9-14-4-6-19(35-14)15-5-3-13(24)7-18(15)29(31)32/h3-7,9H,10-11H2,1-2H3,(H,28,30)/b26-9-
• InChIKey: VOIFFJMLEPSXQT-WMDMUMDLSA-N
• XLogP: 4.52
• TPSA: 152.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.76
LogP ≤ 5	4.52
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 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]acetamide?

The IUPAC name of 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]acetamide (CID 98119935) is 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]acetamide.

What is the SMILES notation for 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]acetamide?

The canonical SMILES for 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]acetamide is COCc1c(Br)c(C)nc(OCC(=O)N/N=C\c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)c1C#N.

What is the InChIKey of 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]acetamide?

The InChIKey is VOIFFJMLEPSXQT-WMDMUMDLSA-N. The full InChI is InChI=1S/C22H17BrClN5O6/c1-12-21(23)17(10-33-2)16(8-25)22(27-12)34-11-20(30)28-26-9-14-4-6-19(35-14)15-5-3-13(24)7-18(15)29(31)32/h3-7,9H,10-11H2,1-2H3,(H,28,30)/b26-9-.

What are the key properties of 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]acetamide?

2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]acetamide has a molecular weight of 562.76 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 9 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-[(Z)-[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]acetamide is sourced from PubChem (CID 98119935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).