3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile

C15H13FN2O — CID 2321970

IUPAC3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile
SMILESCc1cc(C(=O)CC#N)c(C)n1-c1ccccc1F
InChIInChI=1S/C15H13FN2O/c1-10-9-12(15(19)7-8-17)11(2)18(10)14-6-4-3-5-13(14)16/h3-6,9H,7H2,1-2H3
InChIKeyGNNICPYNVXYZPH-UHFFFAOYSA-N
MW256.28 g/mol
LogP3.33
Rot. Bonds3

About 3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile

3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile (PubChem CID 2321970) has the molecular formula C15H13FN2O and a molecular weight of 256.28 g/mol. Its IUPAC name is 3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile
PubChem CID2321970
Molecular FormulaC15H13FN2O
Molecular Weight256.28 g/mol
Exact Mass256.10
IUPAC Name3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile
SMILESCc1cc(C(=O)CC#N)c(C)n1-c1ccccc1F
InChIInChI=1S/C15H13FN2O/c1-10-9-12(15(19)7-8-17)11(2)18(10)14-6-4-3-5-13(14)16/h3-6,9H,7H2,1-2H3
InChIKeyGNNICPYNVXYZPH-UHFFFAOYSA-N
XLogP3.33
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile (CID 2321970) is 3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile is Cc1cc(C(=O)CC#N)c(C)n1-c1ccccc1F.
What is the InChIKey of 3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile?
The InChIKey is GNNICPYNVXYZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O/c1-10-9-12(15(19)7-8-17)11(2)18(10)14-6-4-3-5-13(14)16/h3-6,9H,7H2,1-2H3.
What are the key properties of 3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile?
3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile has a molecular weight of 256.28 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile is sourced from PubChem (CID 2321970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).