(E)-2-dipyrrolidin-1-ylphosphanyl-3-pyrrolidin-1-ylbut-2-enenitrile

C16H27N4P — CID 102054217

IUPAC(E)-2-dipyrrolidin-1-ylphosphanyl-3-pyrrolidin-1-ylbut-2-enenitrile
SMILESC/C(=C(/C#N)P(N1CCCC1)N1CCCC1)N1CCCC1
InChIInChI=1S/C16H27N4P/c1-15(18-8-2-3-9-18)16(14-17)21(19-10-4-5-11-19)20-12-6-7-13-20/h2-13H2,1H3/b16-15+
InChIKeyRHJHUDKPKWLXLU-FOCLMDBBSA-N
MW306.39 g/mol
LogP3.34
Rot. Bonds4

About (E)-2-dipyrrolidin-1-ylphosphanyl-3-pyrrolidin-1-ylbut-2-enenitrile

(E)-2-dipyrrolidin-1-ylphosphanyl-3-pyrrolidin-1-ylbut-2-enenitrile (PubChem CID 102054217) has the molecular formula C16H27N4P and a molecular weight of 306.39 g/mol. Its IUPAC name is (E)-2-dipyrrolidin-1-ylphosphanyl-3-pyrrolidin-1-ylbut-2-enenitrile.

Molecular Properties

Compound Name(E)-2-dipyrrolidin-1-ylphosphanyl-3-pyrrolidin-1-ylbut-2-enenitrile
PubChem CID102054217
Molecular FormulaC16H27N4P
Molecular Weight306.39 g/mol
Exact Mass306.20
IUPAC Name(E)-2-dipyrrolidin-1-ylphosphanyl-3-pyrrolidin-1-ylbut-2-enenitrile
SMILESC/C(=C(/C#N)P(N1CCCC1)N1CCCC1)N1CCCC1
InChIInChI=1S/C16H27N4P/c1-15(18-8-2-3-9-18)16(14-17)21(19-10-4-5-11-19)20-12-6-7-13-20/h2-13H2,1H3/b16-15+
InChIKeyRHJHUDKPKWLXLU-FOCLMDBBSA-N
XLogP3.34
TPSA33.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-dipyrrolidin-1-ylphosphanyl-3-pyrrolidin-1-ylbut-2-enenitrile?
The IUPAC name of (E)-2-dipyrrolidin-1-ylphosphanyl-3-pyrrolidin-1-ylbut-2-enenitrile (CID 102054217) is (E)-2-dipyrrolidin-1-ylphosphanyl-3-pyrrolidin-1-ylbut-2-enenitrile.
What is the SMILES notation for (E)-2-dipyrrolidin-1-ylphosphanyl-3-pyrrolidin-1-ylbut-2-enenitrile?
The canonical SMILES for (E)-2-dipyrrolidin-1-ylphosphanyl-3-pyrrolidin-1-ylbut-2-enenitrile is C/C(=C(/C#N)P(N1CCCC1)N1CCCC1)N1CCCC1.
What is the InChIKey of (E)-2-dipyrrolidin-1-ylphosphanyl-3-pyrrolidin-1-ylbut-2-enenitrile?
The InChIKey is RHJHUDKPKWLXLU-FOCLMDBBSA-N. The full InChI is InChI=1S/C16H27N4P/c1-15(18-8-2-3-9-18)16(14-17)21(19-10-4-5-11-19)20-12-6-7-13-20/h2-13H2,1H3/b16-15+.
What are the key properties of (E)-2-dipyrrolidin-1-ylphosphanyl-3-pyrrolidin-1-ylbut-2-enenitrile?
(E)-2-dipyrrolidin-1-ylphosphanyl-3-pyrrolidin-1-ylbut-2-enenitrile has a molecular weight of 306.39 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-dipyrrolidin-1-ylphosphanyl-3-pyrrolidin-1-ylbut-2-enenitrile is sourced from PubChem (CID 102054217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).