3-(2-oxopropyl)pyridine-2-carbonitrile

C9H8N2O — CID 69171955

IUPAC3-(2-oxopropyl)pyridine-2-carbonitrile
SMILESCC(=O)Cc1cccnc1C#N
InChIInChI=1S/C9H8N2O/c1-7(12)5-8-3-2-4-11-9(8)6-10/h2-4H,5H2,1H3
InChIKeyJDYLCHPHBXDTKU-UHFFFAOYSA-N
MW160.18 g/mol
LogP1.08
Rot. Bonds2

About 3-(2-oxopropyl)pyridine-2-carbonitrile

3-(2-oxopropyl)pyridine-2-carbonitrile (PubChem CID 69171955) has the molecular formula C9H8N2O and a molecular weight of 160.18 g/mol. Its IUPAC name is 3-(2-oxopropyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-(2-oxopropyl)pyridine-2-carbonitrile
PubChem CID69171955
Molecular FormulaC9H8N2O
Molecular Weight160.18 g/mol
Exact Mass160.06
IUPAC Name3-(2-oxopropyl)pyridine-2-carbonitrile
SMILESCC(=O)Cc1cccnc1C#N
InChIInChI=1S/C9H8N2O/c1-7(12)5-8-3-2-4-11-9(8)6-10/h2-4H,5H2,1H3
InChIKeyJDYLCHPHBXDTKU-UHFFFAOYSA-N
XLogP1.08
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.18
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-(2-cyano-3-pyridinyl)acetate
CID 135394891
3-[(2-cyano-3-pyridinyl)methylamino]-2,2,3-trimethylbutanoic acid
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(2R)-2-[(2-cyano-3-pyridinyl)methylamino]propanoic acid
CID 83193919
(2S)-2-[(2-cyano-3-pyridinyl)methylamino]propanoic acid
CID 83191619
2-[(2-cyano-3-pyridinyl)methylamino]propanoic acid
CID 62893418
(2R)-2-amino-3-(2-cyano-3-pyridinyl)propanoic acid
CID 127019845
3-(bromomethyl)pyridine-2-carbonitrile;hydrobromide
CID 121231605
2-(2-cyano-3-pyridinyl)ethyl-ethylcarbamic acid
CID 118071795
3-(2-aminoethyl)pyridine-2-carbonitrile
CID 83872418
3-[(2-methylpropan-2-yl)oxymethyl]pyridine-2-carbonitrile
CID 62919079
3-[(3-methylbut-2-enylamino)methyl]pyridine-2-carbonitrile
CID 106188268
3-[(4-propanoylphenoxy)methyl]pyridine-2-carbonitrile
CID 62895615

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxopropyl)pyridine-2-carbonitrile?
The IUPAC name of 3-(2-oxopropyl)pyridine-2-carbonitrile (CID 69171955) is 3-(2-oxopropyl)pyridine-2-carbonitrile.
What is the SMILES notation for 3-(2-oxopropyl)pyridine-2-carbonitrile?
The canonical SMILES for 3-(2-oxopropyl)pyridine-2-carbonitrile is CC(=O)Cc1cccnc1C#N.
What is the InChIKey of 3-(2-oxopropyl)pyridine-2-carbonitrile?
The InChIKey is JDYLCHPHBXDTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O/c1-7(12)5-8-3-2-4-11-9(8)6-10/h2-4H,5H2,1H3.
What are the key properties of 3-(2-oxopropyl)pyridine-2-carbonitrile?
3-(2-oxopropyl)pyridine-2-carbonitrile has a molecular weight of 160.18 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxopropyl)pyridine-2-carbonitrile is sourced from PubChem (CID 69171955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).