N-(3-bromophenyl)-2-cyano-3-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]prop-2-enamide

C21H14BrN3O5 — CID 2883409

About N-(3-bromophenyl)-2-cyano-3-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]prop-2-enamide

N-(3-bromophenyl)-2-cyano-3-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]prop-2-enamide (PubChem CID 2883409) has the molecular formula C21H14BrN3O5 and a molecular weight of 468.26 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-cyano-3-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-(3-bromophenyl)-2-cyano-3-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]prop-2-enamide
• PubChem CID: 2883409
• Molecular Formula: C21H14BrN3O5
• Molecular Weight: 468.26 g/mol
• Exact Mass: 467.01
• IUPAC Name: N-(3-bromophenyl)-2-cyano-3-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]prop-2-enamide
• SMILES: COc1ccc([N+](=O)[O-])cc1-c1ccc(C=C(C#N)C(=O)Nc2cccc(Br)c2)o1
• InChI: InChI=1S/C21H14BrN3O5/c1-29-19-7-5-16(25(27)28)11-18(19)20-8-6-17(30-20)9-13(12-23)21(26)24-15-4-2-3-14(22)10-15/h2-11H,1H3,(H,24,26)
• InChIKey: WTIYNVJYNUPUBU-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 118.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.26
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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-(3-bromophenyl)-2-cyano-3-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]prop-2-enamide?

The IUPAC name of N-(3-bromophenyl)-2-cyano-3-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]prop-2-enamide (CID 2883409) is N-(3-bromophenyl)-2-cyano-3-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]prop-2-enamide.

What is the SMILES notation for N-(3-bromophenyl)-2-cyano-3-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]prop-2-enamide?

The canonical SMILES for N-(3-bromophenyl)-2-cyano-3-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]prop-2-enamide is COc1ccc([N+](=O)[O-])cc1-c1ccc(C=C(C#N)C(=O)Nc2cccc(Br)c2)o1.

What is the InChIKey of N-(3-bromophenyl)-2-cyano-3-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]prop-2-enamide?

The InChIKey is WTIYNVJYNUPUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrN3O5/c1-29-19-7-5-16(25(27)28)11-18(19)20-8-6-17(30-20)9-13(12-23)21(26)24-15-4-2-3-14(22)10-15/h2-11H,1H3,(H,24,26).

What are the key properties of N-(3-bromophenyl)-2-cyano-3-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]prop-2-enamide?

N-(3-bromophenyl)-2-cyano-3-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 468.26 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-bromophenyl)-2-cyano-3-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 2883409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).