(E)-2-(1H-benzimidazol-2-yl)-3-[5-(5-chloro-4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile;hydrochloride

C21H14Cl2N4O3 — CID 90486045

About (E)-2-(1H-benzimidazol-2-yl)-3-[5-(5-chloro-4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile;hydrochloride

(E)-2-(1H-benzimidazol-2-yl)-3-[5-(5-chloro-4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile;hydrochloride (PubChem CID 90486045) has the molecular formula C21H14Cl2N4O3 and a molecular weight of 441.27 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-3-[5-(5-chloro-4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile;hydrochloride.

Molecular Properties

• Compound Name: (E)-2-(1H-benzimidazol-2-yl)-3-[5-(5-chloro-4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile;hydrochloride
• PubChem CID: 90486045
• Molecular Formula: C21H14Cl2N4O3
• Molecular Weight: 441.27 g/mol
• Exact Mass: 440.04
• IUPAC Name: (E)-2-(1H-benzimidazol-2-yl)-3-[5-(5-chloro-4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile;hydrochloride
• SMILES: Cc1cc([N+](=O)[O-])c(-c2ccc(/C=C(\C#N)c3nc4ccccc4[nH]3)o2)cc1Cl.Cl
• InChI: InChI=1S/C21H13ClN4O3.ClH/c1-12-8-19(26(27)28)15(10-16(12)22)20-7-6-14(29-20)9-13(11-23)21-24-17-4-2-3-5-18(17)25-21;/h2-10H,1H3,(H,24,25);1H/b13-9+
• InChIKey: DEPGCHZGOCMUIM-KJEVSKRMSA-N
• XLogP: 6.18
• TPSA: 108.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.27
LogP ≤ 5	6.18
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-[5-(5-chloro-4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile;hydrochloride?

The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-[5-(5-chloro-4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile;hydrochloride (CID 90486045) is (E)-2-(1H-benzimidazol-2-yl)-3-[5-(5-chloro-4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile;hydrochloride.

What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-3-[5-(5-chloro-4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile;hydrochloride?

The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-3-[5-(5-chloro-4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile;hydrochloride is Cc1cc([N+](=O)[O-])c(-c2ccc(/C=C(\C#N)c3nc4ccccc4[nH]3)o2)cc1Cl.Cl.

What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-3-[5-(5-chloro-4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile;hydrochloride?

The InChIKey is DEPGCHZGOCMUIM-KJEVSKRMSA-N. The full InChI is InChI=1S/C21H13ClN4O3.ClH/c1-12-8-19(26(27)28)15(10-16(12)22)20-7-6-14(29-20)9-13(11-23)21-24-17-4-2-3-5-18(17)25-21;/h2-10H,1H3,(H,24,25);1H/b13-9+;.

What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-3-[5-(5-chloro-4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile;hydrochloride?

(E)-2-(1H-benzimidazol-2-yl)-3-[5-(5-chloro-4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile;hydrochloride has a molecular weight of 441.27 g/mol, XLogP of 6.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(1H-benzimidazol-2-yl)-3-[5-(5-chloro-4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile;hydrochloride is sourced from PubChem (CID 90486045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).