2-(2,6-dibromo-4-methylphenoxy)-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide

C20H15Br2N3O5 — CID 56693829

About 2-(2,6-dibromo-4-methylphenoxy)-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide

2-(2,6-dibromo-4-methylphenoxy)-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide (PubChem CID 56693829) has the molecular formula C20H15Br2N3O5 and a molecular weight of 537.16 g/mol. Its IUPAC name is 2-(2,6-dibromo-4-methylphenoxy)-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(2,6-dibromo-4-methylphenoxy)-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide
• PubChem CID: 56693829
• Molecular Formula: C20H15Br2N3O5
• Molecular Weight: 537.16 g/mol
• Exact Mass: 534.94
• IUPAC Name: 2-(2,6-dibromo-4-methylphenoxy)-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide
• SMILES: Cc1cc(Br)c(OCC(=O)N/N=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c(Br)c1
• InChI: InChI=1S/C20H15Br2N3O5/c1-12-7-16(21)20(17(22)8-12)29-11-19(26)24-23-10-15-5-6-18(30-15)13-3-2-4-14(9-13)25(27)28/h2-10H,11H2,1H3,(H,24,26)/b23-10+
• InChIKey: IEKSDOOVXKUQFO-AUEPDCJTSA-N
• XLogP: 5.22
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.16
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(2,6-dibromo-4-methylphenoxy)-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide?

The IUPAC name of 2-(2,6-dibromo-4-methylphenoxy)-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide (CID 56693829) is 2-(2,6-dibromo-4-methylphenoxy)-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide.

What is the SMILES notation for 2-(2,6-dibromo-4-methylphenoxy)-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide?

The canonical SMILES for 2-(2,6-dibromo-4-methylphenoxy)-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide is Cc1cc(Br)c(OCC(=O)N/N=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c(Br)c1.

What is the InChIKey of 2-(2,6-dibromo-4-methylphenoxy)-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide?

The InChIKey is IEKSDOOVXKUQFO-AUEPDCJTSA-N. The full InChI is InChI=1S/C20H15Br2N3O5/c1-12-7-16(21)20(17(22)8-12)29-11-19(26)24-23-10-15-5-6-18(30-15)13-3-2-4-14(9-13)25(27)28/h2-10H,11H2,1H3,(H,24,26)/b23-10+.

What are the key properties of 2-(2,6-dibromo-4-methylphenoxy)-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide?

2-(2,6-dibromo-4-methylphenoxy)-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide has a molecular weight of 537.16 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dibromo-4-methylphenoxy)-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide is sourced from PubChem (CID 56693829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).