5-(2,5-dimethylpyrrol-1-yl)-2-fluorobenzonitrile

C13H11FN2 — CID 62316510

IUPAC5-(2,5-dimethylpyrrol-1-yl)-2-fluorobenzonitrile
SMILESCc1ccc(C)n1-c1ccc(F)c(C#N)c1
InChIInChI=1S/C13H11FN2/c1-9-3-4-10(2)16(9)12-5-6-13(14)11(7-12)8-15/h3-7H,1-2H3
InChIKeyJSBZLCDQOXIKIJ-UHFFFAOYSA-N
MW214.24 g/mol
LogP3.10
Rot. Bonds1

About 5-(2,5-dimethylpyrrol-1-yl)-2-fluorobenzonitrile

5-(2,5-dimethylpyrrol-1-yl)-2-fluorobenzonitrile (PubChem CID 62316510) has the molecular formula C13H11FN2 and a molecular weight of 214.24 g/mol. Its IUPAC name is 5-(2,5-dimethylpyrrol-1-yl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-(2,5-dimethylpyrrol-1-yl)-2-fluorobenzonitrile
PubChem CID62316510
Molecular FormulaC13H11FN2
Molecular Weight214.24 g/mol
Exact Mass214.09
IUPAC Name5-(2,5-dimethylpyrrol-1-yl)-2-fluorobenzonitrile
SMILESCc1ccc(C)n1-c1ccc(F)c(C#N)c1
InChIInChI=1S/C13H11FN2/c1-9-3-4-10(2)16(9)12-5-6-13(14)11(7-12)8-15/h3-7H,1-2H3
InChIKeyJSBZLCDQOXIKIJ-UHFFFAOYSA-N
XLogP3.10
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonitrile
CID 39351516
2-[1-(3-cyano-4-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81336738
2-fluoro-5-(5-fluoro-6-hydroxy-2,4-dioxopyrimidin-1-yl)benzonitrile
CID 112600343
2-[[4-(3-cyano-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62317719
2-fluoro-5-(4-methylphenyl)benzonitrile
CID 164513731
5-(5-acetyl-2,4-dioxo-1H-pyrimidin-3-yl)-2-fluorobenzonitrile
CID 80643209
5-[2-(chloromethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorobenzonitrile
CID 79276502
5-(2-azaspiro[3.4]octan-2-yl)-2-fluorobenzonitrile
CID 79686555
2-amino-1-(3-cyano-4-fluorophenyl)benzimidazole-4-carbonitrile
CID 104718938
5-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-fluorobenzonitrile
CID 162676558
1-[(3-cyano-4-fluorophenyl)methyl]-6-methyl-2-oxopyridine-3-carbonitrile
CID 107887296
2-fluoro-5-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
CID 66102329

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethylpyrrol-1-yl)-2-fluorobenzonitrile?
The IUPAC name of 5-(2,5-dimethylpyrrol-1-yl)-2-fluorobenzonitrile (CID 62316510) is 5-(2,5-dimethylpyrrol-1-yl)-2-fluorobenzonitrile.
What is the SMILES notation for 5-(2,5-dimethylpyrrol-1-yl)-2-fluorobenzonitrile?
The canonical SMILES for 5-(2,5-dimethylpyrrol-1-yl)-2-fluorobenzonitrile is Cc1ccc(C)n1-c1ccc(F)c(C#N)c1.
What is the InChIKey of 5-(2,5-dimethylpyrrol-1-yl)-2-fluorobenzonitrile?
The InChIKey is JSBZLCDQOXIKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2/c1-9-3-4-10(2)16(9)12-5-6-13(14)11(7-12)8-15/h3-7H,1-2H3.
What are the key properties of 5-(2,5-dimethylpyrrol-1-yl)-2-fluorobenzonitrile?
5-(2,5-dimethylpyrrol-1-yl)-2-fluorobenzonitrile has a molecular weight of 214.24 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethylpyrrol-1-yl)-2-fluorobenzonitrile is sourced from PubChem (CID 62316510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).