(E)-N-(3-bromophenyl)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide

C20H11BrClN3O4 — CID 1187443

About (E)-N-(3-bromophenyl)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide

(E)-N-(3-bromophenyl)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide (PubChem CID 1187443) has the molecular formula C20H11BrClN3O4 and a molecular weight of 472.68 g/mol. Its IUPAC name is (E)-N-(3-bromophenyl)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(3-bromophenyl)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide
• PubChem CID: 1187443
• Molecular Formula: C20H11BrClN3O4
• Molecular Weight: 472.68 g/mol
• Exact Mass: 470.96
• IUPAC Name: (E)-N-(3-bromophenyl)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide
• SMILES: N#C/C(=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)C(=O)Nc1cccc(Br)c1
• InChI: InChI=1S/C20H11BrClN3O4/c21-13-2-1-3-14(9-13)24-20(26)12(11-23)8-16-5-7-19(29-16)17-6-4-15(25(27)28)10-18(17)22/h1-10H,(H,24,26)/b12-8+
• InChIKey: NXESINXGXOWQCV-XYOKQWHBSA-N
• XLogP: 5.82
• TPSA: 109.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.68
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 (E)-N-(3-bromophenyl)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide?

The IUPAC name of (E)-N-(3-bromophenyl)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide (CID 1187443) is (E)-N-(3-bromophenyl)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide.

What is the SMILES notation for (E)-N-(3-bromophenyl)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide?

The canonical SMILES for (E)-N-(3-bromophenyl)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide is N#C/C(=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)C(=O)Nc1cccc(Br)c1.

What is the InChIKey of (E)-N-(3-bromophenyl)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide?

The InChIKey is NXESINXGXOWQCV-XYOKQWHBSA-N. The full InChI is InChI=1S/C20H11BrClN3O4/c21-13-2-1-3-14(9-13)24-20(26)12(11-23)8-16-5-7-19(29-16)17-6-4-15(25(27)28)10-18(17)22/h1-10H,(H,24,26)/b12-8+.

What are the key properties of (E)-N-(3-bromophenyl)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide?

(E)-N-(3-bromophenyl)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide has a molecular weight of 472.68 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(3-bromophenyl)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 1187443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).