3-oxo-2-pyridin-4-yloctanenitrile

C13H16N2O — CID 80525354

IUPAC3-oxo-2-pyridin-4-yloctanenitrile
SMILESCCCCCC(=O)C(C#N)c1ccncc1
InChIInChI=1S/C13H16N2O/c1-2-3-4-5-13(16)12(10-14)11-6-8-15-9-7-11/h6-9,12H,2-5H2,1H3
InChIKeyCJFYDFQRZRMOFP-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.84
Rot. Bonds6

About 3-oxo-2-pyridin-4-yloctanenitrile

3-oxo-2-pyridin-4-yloctanenitrile (PubChem CID 80525354) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 3-oxo-2-pyridin-4-yloctanenitrile.

Molecular Properties

Compound Name3-oxo-2-pyridin-4-yloctanenitrile
PubChem CID80525354
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name3-oxo-2-pyridin-4-yloctanenitrile
SMILESCCCCCC(=O)C(C#N)c1ccncc1
InChIInChI=1S/C13H16N2O/c1-2-3-4-5-13(16)12(10-14)11-6-8-15-9-7-11/h6-9,12H,2-5H2,1H3
InChIKeyCJFYDFQRZRMOFP-UHFFFAOYSA-N
XLogP2.84
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-oxo-2-pyridin-3-ylundecanenitrile
CID 80523651
2-(4-hydroxyphenyl)-3-oxodecanenitrile
CID 139608624
2-(4-methylphenyl)-3-oxododecanenitrile
CID 65428253
1,1-dipyridin-4-ylhexadecan-2-one
CID 69340505
2-(3,4-dichlorophenyl)-3-oxoundecanenitrile
CID 65427682
2-(3,4-dimethoxyphenyl)-3-oxooctanenitrile
CID 43157026
2-(2-methylphenyl)-3-oxononanenitrile
CID 114752854
2-(2-fluorophenyl)-3-oxooctanenitrile
CID 54977906
2-(2-chlorophenyl)-3-oxononanenitrile
CID 70593681
3-oxo-2-pyridin-4-yl-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile
CID 80525210
2-(1H-benzimidazol-2-yl)-3-oxooctanenitrile
CID 47108252
2-(2-methoxyphenyl)-3-oxoundecanenitrile
CID 65426340

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-pyridin-4-yloctanenitrile?
The IUPAC name of 3-oxo-2-pyridin-4-yloctanenitrile (CID 80525354) is 3-oxo-2-pyridin-4-yloctanenitrile.
What is the SMILES notation for 3-oxo-2-pyridin-4-yloctanenitrile?
The canonical SMILES for 3-oxo-2-pyridin-4-yloctanenitrile is CCCCCC(=O)C(C#N)c1ccncc1.
What is the InChIKey of 3-oxo-2-pyridin-4-yloctanenitrile?
The InChIKey is CJFYDFQRZRMOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-2-3-4-5-13(16)12(10-14)11-6-8-15-9-7-11/h6-9,12H,2-5H2,1H3.
What are the key properties of 3-oxo-2-pyridin-4-yloctanenitrile?
3-oxo-2-pyridin-4-yloctanenitrile has a molecular weight of 216.28 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-pyridin-4-yloctanenitrile is sourced from PubChem (CID 80525354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).