2-[3-bromo-5-cyano-4-(methoxymethyl)-2-methyl-6-oxo-1-pyridinyl]-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide

C22H18BrN5O6 — CID 98710372

About 2-[3-bromo-5-cyano-4-(methoxymethyl)-2-methyl-6-oxo-1-pyridinyl]-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide

2-[3-bromo-5-cyano-4-(methoxymethyl)-2-methyl-6-oxo-1-pyridinyl]-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide (PubChem CID 98710372) has the molecular formula C22H18BrN5O6 and a molecular weight of 528.32 g/mol. Its IUPAC name is 2-[3-bromo-5-cyano-4-(methoxymethyl)-2-methyl-6-oxo-1-pyridinyl]-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[3-bromo-5-cyano-4-(methoxymethyl)-2-methyl-6-oxo-1-pyridinyl]-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide
• PubChem CID: 98710372
• Molecular Formula: C22H18BrN5O6
• Molecular Weight: 528.32 g/mol
• Exact Mass: 527.04
• IUPAC Name: 2-[3-bromo-5-cyano-4-(methoxymethyl)-2-methyl-6-oxo-1-pyridinyl]-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide
• SMILES: COCc1c(Br)c(C)n(CC(=O)N/N=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c(=O)c1C#N
• InChI: InChI=1S/C22H18BrN5O6/c1-13-21(23)18(12-33-2)17(9-24)22(30)27(13)11-20(29)26-25-10-16-6-7-19(34-16)14-4-3-5-15(8-14)28(31)32/h3-8,10H,11-12H2,1-2H3,(H,26,29)/b25-10-
• InChIKey: HDGXOXAYGBVBTO-MRUKODCESA-N
• XLogP: 3.26
• TPSA: 152.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.32
LogP ≤ 5	3.26
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-[3-bromo-5-cyano-4-(methoxymethyl)-2-methyl-6-oxo-1-pyridinyl]-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide?

The IUPAC name of 2-[3-bromo-5-cyano-4-(methoxymethyl)-2-methyl-6-oxo-1-pyridinyl]-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide (CID 98710372) is 2-[3-bromo-5-cyano-4-(methoxymethyl)-2-methyl-6-oxo-1-pyridinyl]-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide.

What is the SMILES notation for 2-[3-bromo-5-cyano-4-(methoxymethyl)-2-methyl-6-oxo-1-pyridinyl]-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide?

The canonical SMILES for 2-[3-bromo-5-cyano-4-(methoxymethyl)-2-methyl-6-oxo-1-pyridinyl]-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide is COCc1c(Br)c(C)n(CC(=O)N/N=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c(=O)c1C#N.

What is the InChIKey of 2-[3-bromo-5-cyano-4-(methoxymethyl)-2-methyl-6-oxo-1-pyridinyl]-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide?

The InChIKey is HDGXOXAYGBVBTO-MRUKODCESA-N. The full InChI is InChI=1S/C22H18BrN5O6/c1-13-21(23)18(12-33-2)17(9-24)22(30)27(13)11-20(29)26-25-10-16-6-7-19(34-16)14-4-3-5-15(8-14)28(31)32/h3-8,10H,11-12H2,1-2H3,(H,26,29)/b25-10-.

What are the key properties of 2-[3-bromo-5-cyano-4-(methoxymethyl)-2-methyl-6-oxo-1-pyridinyl]-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide?

2-[3-bromo-5-cyano-4-(methoxymethyl)-2-methyl-6-oxo-1-pyridinyl]-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide has a molecular weight of 528.32 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-bromo-5-cyano-4-(methoxymethyl)-2-methyl-6-oxo-1-pyridinyl]-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide is sourced from PubChem (CID 98710372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).