2-fluoro-6-(3-formyl-2,5-dimethylpyrrol-1-yl)benzonitrile

C14H11FN2O — CID 43580719

IUPAC2-fluoro-6-(3-formyl-2,5-dimethylpyrrol-1-yl)benzonitrile
SMILESCc1cc(C=O)c(C)n1-c1cccc(F)c1C#N
InChIInChI=1S/C14H11FN2O/c1-9-6-11(8-18)10(2)17(9)14-5-3-4-13(15)12(14)7-16/h3-6,8H,1-2H3
InChIKeyAZEXUZVEMONEFN-UHFFFAOYSA-N
MW242.25 g/mol
LogP2.92
Rot. Bonds2

About 2-fluoro-6-(3-formyl-2,5-dimethylpyrrol-1-yl)benzonitrile

2-fluoro-6-(3-formyl-2,5-dimethylpyrrol-1-yl)benzonitrile (PubChem CID 43580719) has the molecular formula C14H11FN2O and a molecular weight of 242.25 g/mol. Its IUPAC name is 2-fluoro-6-(3-formyl-2,5-dimethylpyrrol-1-yl)benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-(3-formyl-2,5-dimethylpyrrol-1-yl)benzonitrile
PubChem CID43580719
Molecular FormulaC14H11FN2O
Molecular Weight242.25 g/mol
Exact Mass242.09
IUPAC Name2-fluoro-6-(3-formyl-2,5-dimethylpyrrol-1-yl)benzonitrile
SMILESCc1cc(C=O)c(C)n1-c1cccc(F)c1C#N
InChIInChI=1S/C14H11FN2O/c1-9-6-11(8-18)10(2)17(9)14-5-3-4-13(15)12(14)7-16/h3-6,8H,1-2H3
InChIKeyAZEXUZVEMONEFN-UHFFFAOYSA-N
XLogP2.92
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-formyl-2,5-dimethylpyrrol-1-yl)-6-methylbenzonitrile
CID 107799200
1-(2,6-difluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde
CID 28974630
1-(2-bromo-6-fluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde
CID 107600600
(Z)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 2421131
2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 3749229
(E)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 2421129
1-(2-chlorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde
CID 882440
3-chloro-4-(3-formyl-2,5-dimethylpyrrol-1-yl)benzonitrile
CID 107808795
1-(2,6-dimethylphenyl)-2,5-dimethylpyrrole-3-carbaldehyde
CID 880088
(E)-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 6077165
(E)-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375096
1-(4-fluoro-2-iodophenyl)-2,5-dimethylpyrrole-3-carbaldehyde
CID 79765998

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(3-formyl-2,5-dimethylpyrrol-1-yl)benzonitrile?
The IUPAC name of 2-fluoro-6-(3-formyl-2,5-dimethylpyrrol-1-yl)benzonitrile (CID 43580719) is 2-fluoro-6-(3-formyl-2,5-dimethylpyrrol-1-yl)benzonitrile.
What is the SMILES notation for 2-fluoro-6-(3-formyl-2,5-dimethylpyrrol-1-yl)benzonitrile?
The canonical SMILES for 2-fluoro-6-(3-formyl-2,5-dimethylpyrrol-1-yl)benzonitrile is Cc1cc(C=O)c(C)n1-c1cccc(F)c1C#N.
What is the InChIKey of 2-fluoro-6-(3-formyl-2,5-dimethylpyrrol-1-yl)benzonitrile?
The InChIKey is AZEXUZVEMONEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O/c1-9-6-11(8-18)10(2)17(9)14-5-3-4-13(15)12(14)7-16/h3-6,8H,1-2H3.
What are the key properties of 2-fluoro-6-(3-formyl-2,5-dimethylpyrrol-1-yl)benzonitrile?
2-fluoro-6-(3-formyl-2,5-dimethylpyrrol-1-yl)benzonitrile has a molecular weight of 242.25 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(3-formyl-2,5-dimethylpyrrol-1-yl)benzonitrile is sourced from PubChem (CID 43580719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).