3-oxo-2-pyridin-3-ylundecanenitrile

C16H22N2O — CID 80523651

IUPAC3-oxo-2-pyridin-3-ylundecanenitrile
SMILESCCCCCCCCC(=O)C(C#N)c1cccnc1
InChIInChI=1S/C16H22N2O/c1-2-3-4-5-6-7-10-16(19)15(12-17)14-9-8-11-18-13-14/h8-9,11,13,15H,2-7,10H2,1H3
InChIKeyYAYKQQPCBWHCPJ-UHFFFAOYSA-N
MW258.37 g/mol
LogP4.01
Rot. Bonds9

About 3-oxo-2-pyridin-3-ylundecanenitrile

3-oxo-2-pyridin-3-ylundecanenitrile (PubChem CID 80523651) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 3-oxo-2-pyridin-3-ylundecanenitrile.

Molecular Properties

Compound Name3-oxo-2-pyridin-3-ylundecanenitrile
PubChem CID80523651
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name3-oxo-2-pyridin-3-ylundecanenitrile
SMILESCCCCCCCCC(=O)C(C#N)c1cccnc1
InChIInChI=1S/C16H22N2O/c1-2-3-4-5-6-7-10-16(19)15(12-17)14-9-8-11-18-13-14/h8-9,11,13,15H,2-7,10H2,1H3
InChIKeyYAYKQQPCBWHCPJ-UHFFFAOYSA-N
XLogP4.01
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 54.01
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-4-yloctanenitrile
CID 80525354
ethyl (2S)-2-cyano-2-pyridin-3-ylacetate
CID 86324961
2-(4-hydroxyphenyl)-3-oxodecanenitrile
CID 139608624
2-(3,4-dichlorophenyl)-3-oxoundecanenitrile
CID 65427682
4,4-dimethyl-3-oxo-2-pyridin-3-ylhexanenitrile
CID 80523756
2-(2-methylphenyl)-3-oxononanenitrile
CID 114752854
3-oxo-2-pyridin-3-yl-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile
CID 80523694
2-(2-chlorophenyl)-3-oxononanenitrile
CID 70593681
1,1-dipyridin-4-ylhexadecan-2-one
CID 69340505
2-(2-methoxyphenyl)-3-oxoundecanenitrile
CID 65426340
2-(1H-benzimidazol-2-yl)-3-oxooctanenitrile
CID 47108252
1-pyridin-3-yldecan-2-one
CID 62621024

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-pyridin-3-ylundecanenitrile?
The IUPAC name of 3-oxo-2-pyridin-3-ylundecanenitrile (CID 80523651) is 3-oxo-2-pyridin-3-ylundecanenitrile.
What is the SMILES notation for 3-oxo-2-pyridin-3-ylundecanenitrile?
The canonical SMILES for 3-oxo-2-pyridin-3-ylundecanenitrile is CCCCCCCCC(=O)C(C#N)c1cccnc1.
What is the InChIKey of 3-oxo-2-pyridin-3-ylundecanenitrile?
The InChIKey is YAYKQQPCBWHCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-2-3-4-5-6-7-10-16(19)15(12-17)14-9-8-11-18-13-14/h8-9,11,13,15H,2-7,10H2,1H3.
What are the key properties of 3-oxo-2-pyridin-3-ylundecanenitrile?
3-oxo-2-pyridin-3-ylundecanenitrile has a molecular weight of 258.37 g/mol, XLogP of 4.01, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-pyridin-3-ylundecanenitrile is sourced from PubChem (CID 80523651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).