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

C15H10N2O3 — CID 80523896

IUPAC3-(1,3-benzodioxol-5-yl)-3-oxo-2-pyridin-3-ylpropanenitrile
SMILESN#CC(C(=O)c1ccc2c(c1)OCO2)c1cccnc1
InChIInChI=1S/C15H10N2O3/c16-7-12(11-2-1-5-17-8-11)15(18)10-3-4-13-14(6-10)20-9-19-13/h1-6,8,12H,9H2
InChIKeyNXJFRYYGQZKVDJ-UHFFFAOYSA-N
MW266.26 g/mol
LogP2.30
Rot. Bonds3

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

3-(1,3-benzodioxol-5-yl)-3-oxo-2-pyridin-3-ylpropanenitrile (PubChem CID 80523896) 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-3-ylpropanenitrile.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-3-oxo-2-pyridin-3-ylpropanenitrile
PubChem CID80523896
Molecular FormulaC15H10N2O3
Molecular Weight266.26 g/mol
Exact Mass266.07
IUPAC Name3-(1,3-benzodioxol-5-yl)-3-oxo-2-pyridin-3-ylpropanenitrile
SMILESN#CC(C(=O)c1ccc2c(c1)OCO2)c1cccnc1
InChIInChI=1S/C15H10N2O3/c16-7-12(11-2-1-5-17-8-11)15(18)10-3-4-13-14(6-10)20-9-19-13/h1-6,8,12H,9H2
InChIKeyNXJFRYYGQZKVDJ-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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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-oxo-2-pyridin-3-ylpropanenitrile?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-oxo-2-pyridin-3-ylpropanenitrile (CID 80523896) is 3-(1,3-benzodioxol-5-yl)-3-oxo-2-pyridin-3-ylpropanenitrile.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-3-oxo-2-pyridin-3-ylpropanenitrile?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-3-oxo-2-pyridin-3-ylpropanenitrile is N#CC(C(=O)c1ccc2c(c1)OCO2)c1cccnc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-3-oxo-2-pyridin-3-ylpropanenitrile?
The InChIKey is NXJFRYYGQZKVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O3/c16-7-12(11-2-1-5-17-8-11)15(18)10-3-4-13-14(6-10)20-9-19-13/h1-6,8,12H,9H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-3-oxo-2-pyridin-3-ylpropanenitrile?
3-(1,3-benzodioxol-5-yl)-3-oxo-2-pyridin-3-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-3-ylpropanenitrile is sourced from PubChem (CID 80523896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).