N-[(Z)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C21H16BrN3O6 — CID 126370444

About N-[(Z)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

N-[(Z)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 126370444) has the molecular formula C21H16BrN3O6 and a molecular weight of 486.28 g/mol. Its IUPAC name is N-[(Z)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

• Compound Name: N-[(Z)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
• PubChem CID: 126370444
• Molecular Formula: C21H16BrN3O6
• Molecular Weight: 486.28 g/mol
• Exact Mass: 485.02
• IUPAC Name: N-[(Z)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
• SMILES: O=C(Cc1ccc2c(c1)OCCO2)N/N=C\c1ccc(-c2ccc(Br)cc2[N+](=O)[O-])o1
• InChI: InChI=1S/C21H16BrN3O6/c22-14-2-4-16(17(11-14)25(27)28)18-6-3-15(31-18)12-23-24-21(26)10-13-1-5-19-20(9-13)30-8-7-29-19/h1-6,9,11-12H,7-8,10H2,(H,24,26)/b23-12-
• InChIKey: RSICQVABLAZONN-FMCGGJTJSA-N
• XLogP: 4.08
• TPSA: 116.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.28
LogP ≤ 5	4.08
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)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?

The IUPAC name of N-[(Z)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 126370444) is N-[(Z)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

What is the SMILES notation for N-[(Z)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?

The canonical SMILES for N-[(Z)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is O=C(Cc1ccc2c(c1)OCCO2)N/N=C\c1ccc(-c2ccc(Br)cc2[N+](=O)[O-])o1.

What is the InChIKey of N-[(Z)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?

The InChIKey is RSICQVABLAZONN-FMCGGJTJSA-N. The full InChI is InChI=1S/C21H16BrN3O6/c22-14-2-4-16(17(11-14)25(27)28)18-6-3-15(31-18)12-23-24-21(26)10-13-1-5-19-20(9-13)30-8-7-29-19/h1-6,9,11-12H,7-8,10H2,(H,24,26)/b23-12-.

What are the key properties of N-[(Z)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?

N-[(Z)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 486.28 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 126370444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).