1-[4-(1H-benzimidazol-2-yl)phenyl]-2,5-dimethylpyrrole-3-carbonitrile

C20H16N4 — CID 2080971

IUPAC1-[4-(1H-benzimidazol-2-yl)phenyl]-2,5-dimethylpyrrole-3-carbonitrile
SMILESCc1cc(C#N)c(C)n1-c1ccc(-c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C20H16N4/c1-13-11-16(12-21)14(2)24(13)17-9-7-15(8-10-17)20-22-18-5-3-4-6-19(18)23-20/h3-11H,1-2H3,(H,22,23)
InChIKeySIZNUSPTUNTOMP-UHFFFAOYSA-N
MW312.38 g/mol
LogP4.51
Rot. Bonds2

About 1-[4-(1H-benzimidazol-2-yl)phenyl]-2,5-dimethylpyrrole-3-carbonitrile

1-[4-(1H-benzimidazol-2-yl)phenyl]-2,5-dimethylpyrrole-3-carbonitrile (PubChem CID 2080971) has the molecular formula C20H16N4 and a molecular weight of 312.38 g/mol. Its IUPAC name is 1-[4-(1H-benzimidazol-2-yl)phenyl]-2,5-dimethylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name1-[4-(1H-benzimidazol-2-yl)phenyl]-2,5-dimethylpyrrole-3-carbonitrile
PubChem CID2080971
Molecular FormulaC20H16N4
Molecular Weight312.38 g/mol
Exact Mass312.14
IUPAC Name1-[4-(1H-benzimidazol-2-yl)phenyl]-2,5-dimethylpyrrole-3-carbonitrile
SMILESCc1cc(C#N)c(C)n1-c1ccc(-c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C20H16N4/c1-13-11-16(12-21)14(2)24(13)17-9-7-15(8-10-17)20-22-18-5-3-4-6-19(18)23-20/h3-11H,1-2H3,(H,22,23)
InChIKeySIZNUSPTUNTOMP-UHFFFAOYSA-N
XLogP4.51
TPSA57.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]-1H-benzimidazole
CID 12522580
2-[4-[3,5-bis[4-(1H-benzimidazol-2-yl)phenyl]phenyl]phenyl]-1H-benzimidazole
CID 102200427
6-amino-7-(1H-benzimidazol-2-yl)-5-(4-methylphenyl)pyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile
CID 23994062
6-amino-5-(1H-benzimidazol-2-yl)-2-oxo-1-phenylpyridine-3-carbonitrile
CID 166593663
azane;2-phenyl-1H-benzimidazole
CID 172858780
2-phenyl-1H-benzimidazole;hydrobromide
CID 160835464
2-phenyl-1H-benzimidazole;zinc
CID 174639851
4-[4-(1H-benzimidazol-2-yl)-N-methylanilino]benzonitrile
CID 168555272
2-[3-methyl-4-(1,2,4-triazol-4-yl)phenyl]-1H-benzimidazole
CID 50879825
2-phenyl-1H-benzimidazole;zirconium(4+);tetrachloride
CID 173061121
4-(1H-benzimidazol-2-yl)-N,N-dimethylaniline;ethane
CID 90927480
2-(4-methylphenyl)-3H-benzimidazole-5-carbonitrile
CID 10489821

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1H-benzimidazol-2-yl)phenyl]-2,5-dimethylpyrrole-3-carbonitrile?
The IUPAC name of 1-[4-(1H-benzimidazol-2-yl)phenyl]-2,5-dimethylpyrrole-3-carbonitrile (CID 2080971) is 1-[4-(1H-benzimidazol-2-yl)phenyl]-2,5-dimethylpyrrole-3-carbonitrile.
What is the SMILES notation for 1-[4-(1H-benzimidazol-2-yl)phenyl]-2,5-dimethylpyrrole-3-carbonitrile?
The canonical SMILES for 1-[4-(1H-benzimidazol-2-yl)phenyl]-2,5-dimethylpyrrole-3-carbonitrile is Cc1cc(C#N)c(C)n1-c1ccc(-c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 1-[4-(1H-benzimidazol-2-yl)phenyl]-2,5-dimethylpyrrole-3-carbonitrile?
The InChIKey is SIZNUSPTUNTOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4/c1-13-11-16(12-21)14(2)24(13)17-9-7-15(8-10-17)20-22-18-5-3-4-6-19(18)23-20/h3-11H,1-2H3,(H,22,23).
What are the key properties of 1-[4-(1H-benzimidazol-2-yl)phenyl]-2,5-dimethylpyrrole-3-carbonitrile?
1-[4-(1H-benzimidazol-2-yl)phenyl]-2,5-dimethylpyrrole-3-carbonitrile has a molecular weight of 312.38 g/mol, XLogP of 4.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1H-benzimidazol-2-yl)phenyl]-2,5-dimethylpyrrole-3-carbonitrile is sourced from PubChem (CID 2080971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).