3-(1,3-benzodioxol-5-yl)-2-(5-fluoro-2-pyridinyl)-3-oxopropanenitrile

C15H9FN2O3 — CID 166220792

IUPAC3-(1,3-benzodioxol-5-yl)-2-(5-fluoro-2-pyridinyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccc2c(c1)OCO2)c1ccc(F)cn1
InChIInChI=1S/C15H9FN2O3/c16-10-2-3-12(18-7-10)11(6-17)15(19)9-1-4-13-14(5-9)21-8-20-13/h1-5,7,11H,8H2
InChIKeyKLKDLJHFZSVJIZ-UHFFFAOYSA-N
MW284.25 g/mol
LogP2.44
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-2-(5-fluoro-2-pyridinyl)-3-oxopropanenitrile

3-(1,3-benzodioxol-5-yl)-2-(5-fluoro-2-pyridinyl)-3-oxopropanenitrile (PubChem CID 166220792) has the molecular formula C15H9FN2O3 and a molecular weight of 284.25 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-2-(5-fluoro-2-pyridinyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-2-(5-fluoro-2-pyridinyl)-3-oxopropanenitrile
PubChem CID166220792
Molecular FormulaC15H9FN2O3
Molecular Weight284.25 g/mol
Exact Mass284.06
IUPAC Name3-(1,3-benzodioxol-5-yl)-2-(5-fluoro-2-pyridinyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccc2c(c1)OCO2)c1ccc(F)cn1
InChIInChI=1S/C15H9FN2O3/c16-10-2-3-12(18-7-10)11(6-17)15(19)9-1-4-13-14(5-9)21-8-20-13/h1-5,7,11H,8H2
InChIKeyKLKDLJHFZSVJIZ-UHFFFAOYSA-N
XLogP2.44
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.25
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzodioxol-5-yl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 47108196
3-(1,3-benzodioxol-5-yl)-3-oxo-2-pyridin-3-ylpropanenitrile
CID 80523896
1-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)-2-hydroxyethanone
CID 54204893
(2R)-3-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile
CID 8892627
ethyl 2-cyano-2-(5-fluoro-2-pyridinyl)acetate
CID 104571398
2-(1,3-benzodioxol-5-yl)-3-(3-iodophenyl)-3-oxopropanenitrile
CID 43157156
(2R)-4-cyclopentyl-2-(5-fluoro-2-pyridinyl)-3-oxobutanenitrile
CID 96565445
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-fluoro-2-pyridinyl)methanone
CID 79722939
3-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 62201071
(2S)-1-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride
CID 76967945
1,3-benzodioxol-5-yl-(2,5-difluorophenyl)methanone
CID 43337477
1,3-benzodioxol-5-yl-(2,4,6-trifluorophenyl)methanone
CID 43338555

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-(5-fluoro-2-pyridinyl)-3-oxopropanenitrile?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-(5-fluoro-2-pyridinyl)-3-oxopropanenitrile (CID 166220792) is 3-(1,3-benzodioxol-5-yl)-2-(5-fluoro-2-pyridinyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-2-(5-fluoro-2-pyridinyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-2-(5-fluoro-2-pyridinyl)-3-oxopropanenitrile is N#CC(C(=O)c1ccc2c(c1)OCO2)c1ccc(F)cn1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-2-(5-fluoro-2-pyridinyl)-3-oxopropanenitrile?
The InChIKey is KLKDLJHFZSVJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9FN2O3/c16-10-2-3-12(18-7-10)11(6-17)15(19)9-1-4-13-14(5-9)21-8-20-13/h1-5,7,11H,8H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-2-(5-fluoro-2-pyridinyl)-3-oxopropanenitrile?
3-(1,3-benzodioxol-5-yl)-2-(5-fluoro-2-pyridinyl)-3-oxopropanenitrile has a molecular weight of 284.25 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-2-(5-fluoro-2-pyridinyl)-3-oxopropanenitrile is sourced from PubChem (CID 166220792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).