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

C15H12N2O2 — CID 121107553

IUPAC3-(1,3-benzodioxol-5-yl)-2-pyridin-2-ylpropanenitrile
SMILESN#CC(Cc1ccc2c(c1)OCO2)c1ccccn1
InChIInChI=1S/C15H12N2O2/c16-9-12(13-3-1-2-6-17-13)7-11-4-5-14-15(8-11)19-10-18-14/h1-6,8,12H,7,10H2
InChIKeyXHNNBULCROGWPH-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.66
Rot. Bonds3

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

3-(1,3-benzodioxol-5-yl)-2-pyridin-2-ylpropanenitrile (PubChem CID 121107553) has the molecular formula C15H12N2O2 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-2-pyridin-2-ylpropanenitrile.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-2-pyridin-2-ylpropanenitrile
PubChem CID121107553
Molecular FormulaC15H12N2O2
Molecular Weight252.27 g/mol
Exact Mass252.09
IUPAC Name3-(1,3-benzodioxol-5-yl)-2-pyridin-2-ylpropanenitrile
SMILESN#CC(Cc1ccc2c(c1)OCO2)c1ccccn1
InChIInChI=1S/C15H12N2O2/c16-9-12(13-3-1-2-6-17-13)7-11-4-5-14-15(8-11)19-10-18-14/h1-6,8,12H,7,10H2
InChIKeyXHNNBULCROGWPH-UHFFFAOYSA-N
XLogP2.66
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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)-2-(3-fluorophenyl)propanenitrile
CID 82140697
(1R)-N-(1,3-benzodioxol-5-ylmethyl)-1-pyridin-2-ylethanamine
CID 28649895
5-[2-(1,3-benzodioxol-5-yl)-1-cyanoethyl]furan-2-carboxylic acid
CID 82140698
N-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylethane-1,2-diamine
CID 82132325
3-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylpropanenitrile
CID 82089529
1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(pyridin-2-ylmethyl)benzene-1,4-dicarboxamide
CID 109047453
5-[(1S)-2-(1,3-benzodioxol-5-yl)-1-phenylethyl]-1,3-benzodioxole
CID 154709114
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-2-pyridin-2-ylacetamide
CID 110373610
2-(1,3-benzodioxol-5-yl)-4-(4-ethylphenyl)-4-oxobutanenitrile
CID 10542761
4-[[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yltriazol-2-yl]methyl]benzonitrile
CID 142669585
(2R)-3-(1,3-benzodioxol-5-yl)propane-1,2-diol
CID 10932365

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-pyridin-2-ylpropanenitrile?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-pyridin-2-ylpropanenitrile (CID 121107553) is 3-(1,3-benzodioxol-5-yl)-2-pyridin-2-ylpropanenitrile.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-2-pyridin-2-ylpropanenitrile?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-2-pyridin-2-ylpropanenitrile is N#CC(Cc1ccc2c(c1)OCO2)c1ccccn1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-2-pyridin-2-ylpropanenitrile?
The InChIKey is XHNNBULCROGWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2/c16-9-12(13-3-1-2-6-17-13)7-11-4-5-14-15(8-11)19-10-18-14/h1-6,8,12H,7,10H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-2-pyridin-2-ylpropanenitrile?
3-(1,3-benzodioxol-5-yl)-2-pyridin-2-ylpropanenitrile has a molecular weight of 252.27 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-2-pyridin-2-ylpropanenitrile is sourced from PubChem (CID 121107553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).