3-(1,3-benzodioxol-5-yl)-3-oxo-2-pyridin-2-ylpropanenitrile

C15H10N2O3 — CID 47108196

IUPAC3-(1,3-benzodioxol-5-yl)-3-oxo-2-pyridin-2-ylpropanenitrile
SMILESN#CC(C(=O)c1ccc2c(c1)OCO2)c1ccccn1
InChIInChI=1S/C15H10N2O3/c16-8-11(12-3-1-2-6-17-12)15(18)10-4-5-13-14(7-10)20-9-19-13/h1-7,11H,9H2
InChIKeyOOHVSEBFOPMUER-UHFFFAOYSA-N
MW266.26 g/mol
LogP2.30
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-3-oxo-2-pyridin-2-ylpropanenitrile

3-(1,3-benzodioxol-5-yl)-3-oxo-2-pyridin-2-ylpropanenitrile (PubChem CID 47108196) has the molecular formula C15H10N2O3 and a molecular weight of 266.26 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-3-oxo-2-pyridin-2-ylpropanenitrile.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-3-oxo-2-pyridin-2-ylpropanenitrile
PubChem CID47108196
Molecular FormulaC15H10N2O3
Molecular Weight266.26 g/mol
Exact Mass266.07
IUPAC Name3-(1,3-benzodioxol-5-yl)-3-oxo-2-pyridin-2-ylpropanenitrile
SMILESN#CC(C(=O)c1ccc2c(c1)OCO2)c1ccccn1
InChIInChI=1S/C15H10N2O3/c16-8-11(12-3-1-2-6-17-12)15(18)10-4-5-13-14(7-10)20-9-19-13/h1-7,11H,9H2
InChIKeyOOHVSEBFOPMUER-UHFFFAOYSA-N
XLogP2.30
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzodioxol-5-yl)-2-(5-fluoro-2-pyridinyl)-3-oxopropanenitrile
CID 166220792
3-(1,3-benzodioxol-5-yl)-3-oxo-2-pyridin-3-ylpropanenitrile
CID 80523896
3-(1,3-benzodioxol-5-yl)-2-pyridin-2-ylpropanenitrile
CID 121107553
(2S)-3-[3-(2,5-dioxopyrrolidin-1-yl)phenyl]-3-oxo-2-pyridin-2-ylpropanenitrile
CID 40647072
(2R)-3-(4-methoxy-3-phenylphenyl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 94409297
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-morpholin-4-yl-2-pyridin-2-ylethanone
CID 162419646
2-(1,3-benzodioxol-5-yl)-3-(3-iodophenyl)-3-oxopropanenitrile
CID 43157156
3-oxo-2-pyridin-2-yl-3-[4-(pyridin-2-ylmethoxy)phenyl]propanenitrile
CID 71988334
pyridin-2-yl 1,3-benzodioxole-5-carboxylate
CID 35207859
(2R)-3-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile
CID 8892627
3-oxo-2-pyridin-2-yl-3-(2,4,5-trimethylfuran-3-yl)propanenitrile
CID 47179848
3-(2,4-difluorophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 71628511

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-oxo-2-pyridin-2-ylpropanenitrile?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-oxo-2-pyridin-2-ylpropanenitrile (CID 47108196) is 3-(1,3-benzodioxol-5-yl)-3-oxo-2-pyridin-2-ylpropanenitrile.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-3-oxo-2-pyridin-2-ylpropanenitrile?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-3-oxo-2-pyridin-2-ylpropanenitrile is N#CC(C(=O)c1ccc2c(c1)OCO2)c1ccccn1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-3-oxo-2-pyridin-2-ylpropanenitrile?
The InChIKey is OOHVSEBFOPMUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O3/c16-8-11(12-3-1-2-6-17-12)15(18)10-4-5-13-14(7-10)20-9-19-13/h1-7,11H,9H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-3-oxo-2-pyridin-2-ylpropanenitrile?
3-(1,3-benzodioxol-5-yl)-3-oxo-2-pyridin-2-ylpropanenitrile has a molecular weight of 266.26 g/mol, XLogP of 2.30, 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)-3-oxo-2-pyridin-2-ylpropanenitrile is sourced from PubChem (CID 47108196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).