3-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

C23H19N5O2 — CID 2963878

About 3-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

3-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 2963878) has the molecular formula C23H19N5O2 and a molecular weight of 397.44 g/mol. Its IUPAC name is 3-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
• PubChem CID: 2963878
• Molecular Formula: C23H19N5O2
• Molecular Weight: 397.44 g/mol
• Exact Mass: 397.15
• IUPAC Name: 3-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
• SMILES: Cc1ccc2nc(C(C#N)=Cc3cc(C)n(-c4cccc([N+](=O)[O-])c4)c3C)[nH]c2c1
• InChI: InChI=1S/C23H19N5O2/c1-14-7-8-21-22(9-14)26-23(25-21)18(13-24)11-17-10-15(2)27(16(17)3)19-5-4-6-20(12-19)28(29)30/h4-12H,1-3H3,(H,25,26)
• InChIKey: RAZZVOHLOUOWNK-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 100.54 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	397.44
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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 3-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

The IUPAC name of 3-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 2963878) is 3-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

What is the SMILES notation for 3-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

The canonical SMILES for 3-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is Cc1ccc2nc(C(C#N)=Cc3cc(C)n(-c4cccc([N+](=O)[O-])c4)c3C)[nH]c2c1.

What is the InChIKey of 3-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

The InChIKey is RAZZVOHLOUOWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O2/c1-14-7-8-21-22(9-14)26-23(25-21)18(13-24)11-17-10-15(2)27(16(17)3)19-5-4-6-20(12-19)28(29)30/h4-12H,1-3H3,(H,25,26).

What are the key properties of 3-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

3-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 397.44 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 2963878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).