2-(1H-benzimidazol-2-yl)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enenitrile

C20H11Cl2N3O — CID 2850991

About 2-(1H-benzimidazol-2-yl)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enenitrile

2-(1H-benzimidazol-2-yl)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enenitrile (PubChem CID 2850991) has the molecular formula C20H11Cl2N3O and a molecular weight of 380.23 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-(1H-benzimidazol-2-yl)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enenitrile
• PubChem CID: 2850991
• Molecular Formula: C20H11Cl2N3O
• Molecular Weight: 380.23 g/mol
• Exact Mass: 379.03
• IUPAC Name: 2-(1H-benzimidazol-2-yl)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enenitrile
• SMILES: N#CC(=Cc1ccc(-c2cccc(Cl)c2Cl)o1)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C20H11Cl2N3O/c21-15-5-3-4-14(19(15)22)18-9-8-13(26-18)10-12(11-23)20-24-16-6-1-2-7-17(16)25-20/h1-10H,(H,24,25)
• InChIKey: APFPNZUYGYATPB-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 65.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.23
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enenitrile?

The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enenitrile (CID 2850991) is 2-(1H-benzimidazol-2-yl)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enenitrile.

What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enenitrile?

The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enenitrile is N#CC(=Cc1ccc(-c2cccc(Cl)c2Cl)o1)c1nc2ccccc2[nH]1.

What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enenitrile?

The InChIKey is APFPNZUYGYATPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Cl2N3O/c21-15-5-3-4-14(19(15)22)18-9-8-13(26-18)10-12(11-23)20-24-16-6-1-2-7-17(16)25-20/h1-10H,(H,24,25).

What are the key properties of 2-(1H-benzimidazol-2-yl)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enenitrile?

2-(1H-benzimidazol-2-yl)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enenitrile has a molecular weight of 380.23 g/mol, XLogP of 6.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1H-benzimidazol-2-yl)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enenitrile is sourced from PubChem (CID 2850991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).