3-(5-fluoro-2-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile

C15H11FN2O — CID 80525361

IUPAC3-(5-fluoro-2-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
SMILESCc1ccc(F)cc1C(=O)C(C#N)c1ccncc1
InChIInChI=1S/C15H11FN2O/c1-10-2-3-12(16)8-13(10)15(19)14(9-17)11-4-6-18-7-5-11/h2-8,14H,1H3
InChIKeyBNJMRNPODDOIKZ-UHFFFAOYSA-N
MW254.26 g/mol
LogP3.02
Rot. Bonds3

About 3-(5-fluoro-2-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile

3-(5-fluoro-2-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile (PubChem CID 80525361) has the molecular formula C15H11FN2O and a molecular weight of 254.26 g/mol. Its IUPAC name is 3-(5-fluoro-2-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile.

Molecular Properties

Compound Name3-(5-fluoro-2-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
PubChem CID80525361
Molecular FormulaC15H11FN2O
Molecular Weight254.26 g/mol
Exact Mass254.09
IUPAC Name3-(5-fluoro-2-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
SMILESCc1ccc(F)cc1C(=O)C(C#N)c1ccncc1
InChIInChI=1S/C15H11FN2O/c1-10-2-3-12(16)8-13(10)15(19)14(9-17)11-4-6-18-7-5-11/h2-8,14H,1H3
InChIKeyBNJMRNPODDOIKZ-UHFFFAOYSA-N
XLogP3.02
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-bromo-2-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
CID 80525408
3-(5-fluoro-2-methylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 63048605
3-(5-bromo-2-methylphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 65308161
2-(2,4-difluorophenyl)-3-(2,5-dimethylphenyl)-3-oxopropanenitrile
CID 64561068
3-(3-methoxy-4-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
CID 80525107
2-(3,5-difluorophenyl)-3-(2-methylphenyl)-3-oxopropanenitrile
CID 61496396
3-(2,4-dimethoxyphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
CID 80523894
3-(2-bromo-5-fluorophenyl)-2-(4-bromophenyl)-3-oxopropanenitrile
CID 43334126
3-(2,3-dimethylphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 43334555
3-(2,5-dimethylfuran-3-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 43334213
2-(3-fluorophenyl)-3-(4-methylthiophen-3-yl)-3-oxopropanenitrile
CID 79802733
3-(3,4-dichlorophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
CID 80525125

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile?
The IUPAC name of 3-(5-fluoro-2-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile (CID 80525361) is 3-(5-fluoro-2-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile.
What is the SMILES notation for 3-(5-fluoro-2-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile?
The canonical SMILES for 3-(5-fluoro-2-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile is Cc1ccc(F)cc1C(=O)C(C#N)c1ccncc1.
What is the InChIKey of 3-(5-fluoro-2-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile?
The InChIKey is BNJMRNPODDOIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O/c1-10-2-3-12(16)8-13(10)15(19)14(9-17)11-4-6-18-7-5-11/h2-8,14H,1H3.
What are the key properties of 3-(5-fluoro-2-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile?
3-(5-fluoro-2-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile has a molecular weight of 254.26 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile is sourced from PubChem (CID 80525361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).