3-(6-fluoro-2-methyl-4-oxo-1H-quinolin-3-yl)propanenitrile

C13H11FN2O — CID 82242761

IUPAC3-(6-fluoro-2-methyl-4-oxo-1H-quinolin-3-yl)propanenitrile
SMILESCc1[nH]c2ccc(F)cc2c(=O)c1CCC#N
InChIInChI=1S/C13H11FN2O/c1-8-10(3-2-6-15)13(17)11-7-9(14)4-5-12(11)16-8/h4-5,7H,2-3H2,1H3,(H,16,17)
InChIKeyLPPJPIKXWGYDIM-UHFFFAOYSA-N
MW230.24 g/mol
LogP2.43
Rot. Bonds2

About 3-(6-fluoro-2-methyl-4-oxo-1H-quinolin-3-yl)propanenitrile

3-(6-fluoro-2-methyl-4-oxo-1H-quinolin-3-yl)propanenitrile (PubChem CID 82242761) has the molecular formula C13H11FN2O and a molecular weight of 230.24 g/mol. Its IUPAC name is 3-(6-fluoro-2-methyl-4-oxo-1H-quinolin-3-yl)propanenitrile.

Molecular Properties

Compound Name3-(6-fluoro-2-methyl-4-oxo-1H-quinolin-3-yl)propanenitrile
PubChem CID82242761
Molecular FormulaC13H11FN2O
Molecular Weight230.24 g/mol
Exact Mass230.09
IUPAC Name3-(6-fluoro-2-methyl-4-oxo-1H-quinolin-3-yl)propanenitrile
SMILESCc1[nH]c2ccc(F)cc2c(=O)c1CCC#N
InChIInChI=1S/C13H11FN2O/c1-8-10(3-2-6-15)13(17)11-7-9(14)4-5-12(11)16-8/h4-5,7H,2-3H2,1H3,(H,16,17)
InChIKeyLPPJPIKXWGYDIM-UHFFFAOYSA-N
XLogP2.43
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoro-2-methyl-4-oxo-1H-quinolin-3-yl)propanenitrile?
The IUPAC name of 3-(6-fluoro-2-methyl-4-oxo-1H-quinolin-3-yl)propanenitrile (CID 82242761) is 3-(6-fluoro-2-methyl-4-oxo-1H-quinolin-3-yl)propanenitrile.
What is the SMILES notation for 3-(6-fluoro-2-methyl-4-oxo-1H-quinolin-3-yl)propanenitrile?
The canonical SMILES for 3-(6-fluoro-2-methyl-4-oxo-1H-quinolin-3-yl)propanenitrile is Cc1[nH]c2ccc(F)cc2c(=O)c1CCC#N.
What is the InChIKey of 3-(6-fluoro-2-methyl-4-oxo-1H-quinolin-3-yl)propanenitrile?
The InChIKey is LPPJPIKXWGYDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O/c1-8-10(3-2-6-15)13(17)11-7-9(14)4-5-12(11)16-8/h4-5,7H,2-3H2,1H3,(H,16,17).
What are the key properties of 3-(6-fluoro-2-methyl-4-oxo-1H-quinolin-3-yl)propanenitrile?
3-(6-fluoro-2-methyl-4-oxo-1H-quinolin-3-yl)propanenitrile has a molecular weight of 230.24 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-2-methyl-4-oxo-1H-quinolin-3-yl)propanenitrile is sourced from PubChem (CID 82242761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).