2-[2-[phenyl(propan-2-yl)phosphoryl]ethyl]pyridine-4-carbonitrile

C17H19N2OP — CID 169100395

IUPAC2-[2-[phenyl(propan-2-yl)phosphoryl]ethyl]pyridine-4-carbonitrile
SMILESCC(C)[P@@](=O)(CCc1cc(C#N)ccn1)c1ccccc1
InChIInChI=1S/C17H19N2OP/c1-14(2)21(20,17-6-4-3-5-7-17)11-9-16-12-15(13-18)8-10-19-16/h3-8,10,12,14H,9,11H2,1-2H3/t21-/m0/s1
InChIKeyVSKSAACJJYDVNA-NRFANRHFSA-N
MW298.33 g/mol
LogP3.59
Rot. Bonds5

About 2-[2-[phenyl(propan-2-yl)phosphoryl]ethyl]pyridine-4-carbonitrile

2-[2-[phenyl(propan-2-yl)phosphoryl]ethyl]pyridine-4-carbonitrile (PubChem CID 169100395) has the molecular formula C17H19N2OP and a molecular weight of 298.33 g/mol. Its IUPAC name is 2-[2-[phenyl(propan-2-yl)phosphoryl]ethyl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[2-[phenyl(propan-2-yl)phosphoryl]ethyl]pyridine-4-carbonitrile
PubChem CID169100395
Molecular FormulaC17H19N2OP
Molecular Weight298.33 g/mol
Exact Mass298.12
IUPAC Name2-[2-[phenyl(propan-2-yl)phosphoryl]ethyl]pyridine-4-carbonitrile
SMILESCC(C)[P@@](=O)(CCc1cc(C#N)ccn1)c1ccccc1
InChIInChI=1S/C17H19N2OP/c1-14(2)21(20,17-6-4-3-5-7-17)11-9-16-12-15(13-18)8-10-19-16/h3-8,10,12,14H,9,11H2,1-2H3/t21-/m0/s1
InChIKeyVSKSAACJJYDVNA-NRFANRHFSA-N
XLogP3.59
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(5-methyl-1,2-oxazol-3-yl)ethyl]pyridine-4-carbonitrile
CID 139407498
2-(3-methylbut-3-enyl)pyridine-4-carbonitrile
CID 10654779
2-(4-methyl-2-oxopentyl)pyridine-4-carbonitrile
CID 157147988
ethyl 3-(4-cyano-2-pyridinyl)propanoate
CID 67528036
N-[(4-cyano-2-pyridinyl)methyl]-N-methylacetamide
CID 178152271
2-[methyl(pyridin-2-ylmethyl)amino]pyridine-4-carbonitrile
CID 43565692
2-[(3-chlorocarbazol-9-yl)methyl]pyridine-4-carbonitrile
CID 121337972
2-[(2S)-1-oxo-1-phenylpropan-2-yl]sulfanylpyridine-4-carbonitrile
CID 95634366
2-(1-chloroethyl)pyridine-4-carbonitrile
CID 72583051
2-(2-methylpropylamino)pyridine-4-carbonitrile
CID 24707878
2-[[(2R,4R)-4-hydroxy-4-phenylbutan-2-yl]amino]pyridine-4-carbonitrile
CID 125142292
2-methylpyridine-4-carbonitrile
CID 118703758

Frequently Asked Questions

What is the IUPAC name of 2-[2-[phenyl(propan-2-yl)phosphoryl]ethyl]pyridine-4-carbonitrile?
The IUPAC name of 2-[2-[phenyl(propan-2-yl)phosphoryl]ethyl]pyridine-4-carbonitrile (CID 169100395) is 2-[2-[phenyl(propan-2-yl)phosphoryl]ethyl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[2-[phenyl(propan-2-yl)phosphoryl]ethyl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[2-[phenyl(propan-2-yl)phosphoryl]ethyl]pyridine-4-carbonitrile is CC(C)[P@@](=O)(CCc1cc(C#N)ccn1)c1ccccc1.
What is the InChIKey of 2-[2-[phenyl(propan-2-yl)phosphoryl]ethyl]pyridine-4-carbonitrile?
The InChIKey is VSKSAACJJYDVNA-NRFANRHFSA-N. The full InChI is InChI=1S/C17H19N2OP/c1-14(2)21(20,17-6-4-3-5-7-17)11-9-16-12-15(13-18)8-10-19-16/h3-8,10,12,14H,9,11H2,1-2H3/t21-/m0/s1.
What are the key properties of 2-[2-[phenyl(propan-2-yl)phosphoryl]ethyl]pyridine-4-carbonitrile?
2-[2-[phenyl(propan-2-yl)phosphoryl]ethyl]pyridine-4-carbonitrile has a molecular weight of 298.33 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[phenyl(propan-2-yl)phosphoryl]ethyl]pyridine-4-carbonitrile is sourced from PubChem (CID 169100395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).