3-dibenzylphosphorylpropanenitrile

C17H18NOP — CID 23420119

IUPAC3-dibenzylphosphorylpropanenitrile
SMILESN#CCCP(=O)(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C17H18NOP/c18-12-7-13-20(19,14-16-8-3-1-4-9-16)15-17-10-5-2-6-11-17/h1-6,8-11H,7,13-15H2
InChIKeyCZXLPEIXPDSUBU-UHFFFAOYSA-N
MW283.31 g/mol
LogP4.66
Rot. Bonds6

About 3-dibenzylphosphorylpropanenitrile

3-dibenzylphosphorylpropanenitrile (PubChem CID 23420119) has the molecular formula C17H18NOP and a molecular weight of 283.31 g/mol. Its IUPAC name is 3-dibenzylphosphorylpropanenitrile.

Molecular Properties

Compound Name3-dibenzylphosphorylpropanenitrile
PubChem CID23420119
Molecular FormulaC17H18NOP
Molecular Weight283.31 g/mol
Exact Mass283.11
IUPAC Name3-dibenzylphosphorylpropanenitrile
SMILESN#CCCP(=O)(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C17H18NOP/c18-12-7-13-20(19,14-16-8-3-1-4-9-16)15-17-10-5-2-6-11-17/h1-6,8-11H,7,13-15H2
InChIKeyCZXLPEIXPDSUBU-UHFFFAOYSA-N
XLogP4.66
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-dibenzylphosphorylpropanenitrile?
The IUPAC name of 3-dibenzylphosphorylpropanenitrile (CID 23420119) is 3-dibenzylphosphorylpropanenitrile.
What is the SMILES notation for 3-dibenzylphosphorylpropanenitrile?
The canonical SMILES for 3-dibenzylphosphorylpropanenitrile is N#CCCP(=O)(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 3-dibenzylphosphorylpropanenitrile?
The InChIKey is CZXLPEIXPDSUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18NOP/c18-12-7-13-20(19,14-16-8-3-1-4-9-16)15-17-10-5-2-6-11-17/h1-6,8-11H,7,13-15H2.
What are the key properties of 3-dibenzylphosphorylpropanenitrile?
3-dibenzylphosphorylpropanenitrile has a molecular weight of 283.31 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dibenzylphosphorylpropanenitrile is sourced from PubChem (CID 23420119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).