3-(2-bicyclo[2.2.1]heptanyl)-3-oxo-2-pyridin-2-ylpropanenitrile

C15H16N2O — CID 47179799

IUPAC3-(2-bicyclo[2.2.1]heptanyl)-3-oxo-2-pyridin-2-ylpropanenitrile
SMILESN#CC(C(=O)C1CC2CCC1C2)c1ccccn1
InChIInChI=1S/C15H16N2O/c16-9-13(14-3-1-2-6-17-14)15(18)12-8-10-4-5-11(12)7-10/h1-3,6,10-13H,4-5,7-8H2
InChIKeyMVVWBCXYUCVPAN-UHFFFAOYSA-N
MW240.31 g/mol
LogP2.69
Rot. Bonds3

About 3-(2-bicyclo[2.2.1]heptanyl)-3-oxo-2-pyridin-2-ylpropanenitrile

3-(2-bicyclo[2.2.1]heptanyl)-3-oxo-2-pyridin-2-ylpropanenitrile (PubChem CID 47179799) has the molecular formula C15H16N2O and a molecular weight of 240.31 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]heptanyl)-3-oxo-2-pyridin-2-ylpropanenitrile.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]heptanyl)-3-oxo-2-pyridin-2-ylpropanenitrile
PubChem CID47179799
Molecular FormulaC15H16N2O
Molecular Weight240.31 g/mol
Exact Mass240.13
IUPAC Name3-(2-bicyclo[2.2.1]heptanyl)-3-oxo-2-pyridin-2-ylpropanenitrile
SMILESN#CC(C(=O)C1CC2CCC1C2)c1ccccn1
InChIInChI=1S/C15H16N2O/c16-9-13(14-3-1-2-6-17-14)15(18)12-8-10-4-5-11(12)7-10/h1-3,6,10-13H,4-5,7-8H2
InChIKeyMVVWBCXYUCVPAN-UHFFFAOYSA-N
XLogP2.69
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(1H-benzimidazol-2-yl)-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-oxopropanenitrile
CID 98785892
3-(2-bicyclo[2.2.1]heptanyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile
CID 61365930
3-(2,2-dimethylcyclopropyl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 103839482
(1R,2R,4S)-N-pyridin-2-ylbicyclo[2.2.1]heptane-2-carboxamide
CID 40532945
(1S,2S,4S)-N-pyridin-2-ylbicyclo[2.2.1]heptane-2-carboxamide
CID 98329182
methyl 3-cyano-2-oxo-3-pyridin-2-ylpropanoate
CID 3528141
(2S)-5-cyclohexyl-3-oxo-2-pyridin-2-ylpentanenitrile
CID 95899867
(2S)-3-(furan-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 2321213
3-(1-methylcyclopentyl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 78908797
3-naphthalen-2-yl-3-oxo-2-pyridin-2-ylpropanenitrile
CID 78908818
2-(2-bicyclo[2.2.1]heptanyl)-N-(1-pyridin-2-ylethyl)acetamide
CID 42905846
(2R)-N-tert-butyl-2-cyano-2-pyridin-2-ylacetamide
CID 97253743

Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)-3-oxo-2-pyridin-2-ylpropanenitrile?
The IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)-3-oxo-2-pyridin-2-ylpropanenitrile (CID 47179799) is 3-(2-bicyclo[2.2.1]heptanyl)-3-oxo-2-pyridin-2-ylpropanenitrile.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]heptanyl)-3-oxo-2-pyridin-2-ylpropanenitrile?
The canonical SMILES for 3-(2-bicyclo[2.2.1]heptanyl)-3-oxo-2-pyridin-2-ylpropanenitrile is N#CC(C(=O)C1CC2CCC1C2)c1ccccn1.
What is the InChIKey of 3-(2-bicyclo[2.2.1]heptanyl)-3-oxo-2-pyridin-2-ylpropanenitrile?
The InChIKey is MVVWBCXYUCVPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O/c16-9-13(14-3-1-2-6-17-14)15(18)12-8-10-4-5-11(12)7-10/h1-3,6,10-13H,4-5,7-8H2.
What are the key properties of 3-(2-bicyclo[2.2.1]heptanyl)-3-oxo-2-pyridin-2-ylpropanenitrile?
3-(2-bicyclo[2.2.1]heptanyl)-3-oxo-2-pyridin-2-ylpropanenitrile has a molecular weight of 240.31 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]heptanyl)-3-oxo-2-pyridin-2-ylpropanenitrile is sourced from PubChem (CID 47179799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).