3-diphenoxyphosphanyl-2-pyridin-3-ylpropanenitrile

C20H17N2O2P — CID 141470962

IUPAC3-diphenoxyphosphanyl-2-pyridin-3-ylpropanenitrile
SMILESN#CC(CP(Oc1ccccc1)Oc1ccccc1)c1cccnc1
InChIInChI=1S/C20H17N2O2P/c21-14-18(17-8-7-13-22-15-17)16-25(23-19-9-3-1-4-10-19)24-20-11-5-2-6-12-20/h1-13,15,18H,16H2
InChIKeyXHWPVLAHOWOVCL-UHFFFAOYSA-N
MW348.34 g/mol
LogP5.16
Rot. Bonds7

About 3-diphenoxyphosphanyl-2-pyridin-3-ylpropanenitrile

3-diphenoxyphosphanyl-2-pyridin-3-ylpropanenitrile (PubChem CID 141470962) has the molecular formula C20H17N2O2P and a molecular weight of 348.34 g/mol. Its IUPAC name is 3-diphenoxyphosphanyl-2-pyridin-3-ylpropanenitrile.

Molecular Properties

Compound Name3-diphenoxyphosphanyl-2-pyridin-3-ylpropanenitrile
PubChem CID141470962
Molecular FormulaC20H17N2O2P
Molecular Weight348.34 g/mol
Exact Mass348.10
IUPAC Name3-diphenoxyphosphanyl-2-pyridin-3-ylpropanenitrile
SMILESN#CC(CP(Oc1ccccc1)Oc1ccccc1)c1cccnc1
InChIInChI=1S/C20H17N2O2P/c21-14-18(17-8-7-13-22-15-17)16-25(23-19-9-3-1-4-10-19)24-20-11-5-2-6-12-20/h1-13,15,18H,16H2
InChIKeyXHWPVLAHOWOVCL-UHFFFAOYSA-N
XLogP5.16
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.34
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,4S)-4-phenyl-2-pyridin-3-ylpentanenitrile
CID 129364962
4-phenyl-2-pyridin-3-ylhexanenitrile
CID 11658866
(2S,4S)-4-phenyl-2-pyridin-3-ylhexanenitrile
CID 129384028
3-phenyl-3-pyridin-3-ylpropanenitrile
CID 12632111
pyridin-3-yl 4-cyano-4-phenylbutanoate
CID 90242202
(2S,3R)-3-methyl-4-phenyl-2-pyridin-3-ylbutanenitrile
CID 129364165
2-[[(1S)-1-pyridin-3-ylethyl]amino]acetonitrile
CID 81405202
(3S)-3-amino-3-pyridin-3-ylpropanenitrile;hydrochloride
CID 171259888
3-(1-phenoxypropyl)pyridine
CID 57251428
3-(1,2,2-trifluoroethyl)pyridine
CID 175405303
amino(pyridin-3-yl)methanethiol
CID 116939546
[(1S)-1-pyridin-3-ylethyl]cyanamide
CID 81405112

Frequently Asked Questions

What is the IUPAC name of 3-diphenoxyphosphanyl-2-pyridin-3-ylpropanenitrile?
The IUPAC name of 3-diphenoxyphosphanyl-2-pyridin-3-ylpropanenitrile (CID 141470962) is 3-diphenoxyphosphanyl-2-pyridin-3-ylpropanenitrile.
What is the SMILES notation for 3-diphenoxyphosphanyl-2-pyridin-3-ylpropanenitrile?
The canonical SMILES for 3-diphenoxyphosphanyl-2-pyridin-3-ylpropanenitrile is N#CC(CP(Oc1ccccc1)Oc1ccccc1)c1cccnc1.
What is the InChIKey of 3-diphenoxyphosphanyl-2-pyridin-3-ylpropanenitrile?
The InChIKey is XHWPVLAHOWOVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N2O2P/c21-14-18(17-8-7-13-22-15-17)16-25(23-19-9-3-1-4-10-19)24-20-11-5-2-6-12-20/h1-13,15,18H,16H2.
What are the key properties of 3-diphenoxyphosphanyl-2-pyridin-3-ylpropanenitrile?
3-diphenoxyphosphanyl-2-pyridin-3-ylpropanenitrile has a molecular weight of 348.34 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diphenoxyphosphanyl-2-pyridin-3-ylpropanenitrile is sourced from PubChem (CID 141470962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).