3-oxo-3-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]propanenitrile

C12H13N3O — CID 129491996

IUPAC3-oxo-3-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]propanenitrile
SMILESN#CCC(=O)N1CCC[C@H]1c1cccnc1
InChIInChI=1S/C12H13N3O/c13-6-5-12(16)15-8-2-4-11(15)10-3-1-7-14-9-10/h1,3,7,9,11H,2,4-5,8H2/t11-/m0/s1
InChIKeyONFUQZRFBKOBEZ-NSHDSACASA-N
MW215.26 g/mol
LogP1.66
Rot. Bonds2

About 3-oxo-3-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]propanenitrile

3-oxo-3-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]propanenitrile (PubChem CID 129491996) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 3-oxo-3-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-oxo-3-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]propanenitrile
PubChem CID129491996
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name3-oxo-3-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]propanenitrile
SMILESN#CCC(=O)N1CCC[C@H]1c1cccnc1
InChIInChI=1S/C12H13N3O/c13-6-5-12(16)15-8-2-4-11(15)10-3-1-7-14-9-10/h1,3,7,9,11H,2,4-5,8H2/t11-/m0/s1
InChIKeyONFUQZRFBKOBEZ-NSHDSACASA-N
XLogP1.66
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-oxo-3-(2-pyridin-3-ylpyrrolidin-1-yl)propanenitrile
CID 121204678
2-chloro-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]ethanone
CID 14619396
6-amino-1-(2-pyridin-3-ylpyrrolidin-1-yl)hexan-1-one
CID 43579466
4-hydroxy-1-(2-pyridin-3-ylpyrrolidin-1-yl)pentan-1-one
CID 14233094
2,2-dimethyl-4-oxo-4-(2-pyridin-3-ylpyrrolidin-1-yl)butanoic acid
CID 65302628
2-(4-chlorophenyl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)ethanone
CID 110871568
4-oxo-4-(2-pyridin-3-ylpiperidin-1-yl)butanoic acid;hydrochloride
CID 52993705
2-(5-amino-2-pyridinyl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)ethanone;hydrochloride
CID 120647981
2-pyridin-3-ylpiperidine-1-carboxylic acid
CID 67067085
1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]pentan-1-one
CID 3046833
(2-pyridin-3-ylpyrrolidin-1-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 136529691
[4-(aminomethyl)phenyl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 43575796

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]propanenitrile?
The IUPAC name of 3-oxo-3-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]propanenitrile (CID 129491996) is 3-oxo-3-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]propanenitrile.
What is the SMILES notation for 3-oxo-3-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]propanenitrile?
The canonical SMILES for 3-oxo-3-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]propanenitrile is N#CCC(=O)N1CCC[C@H]1c1cccnc1.
What is the InChIKey of 3-oxo-3-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]propanenitrile?
The InChIKey is ONFUQZRFBKOBEZ-NSHDSACASA-N. The full InChI is InChI=1S/C12H13N3O/c13-6-5-12(16)15-8-2-4-11(15)10-3-1-7-14-9-10/h1,3,7,9,11H,2,4-5,8H2/t11-/m0/s1.
What are the key properties of 3-oxo-3-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]propanenitrile?
3-oxo-3-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]propanenitrile has a molecular weight of 215.26 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]propanenitrile is sourced from PubChem (CID 129491996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).