3-oxo-3-(1-phosphanylpyrrolidin-2-yl)propanenitrile

C7H11N2OP — CID 170212578

IUPAC3-oxo-3-(1-phosphanylpyrrolidin-2-yl)propanenitrile
SMILESN#CCC(=O)C1CCCN1P
InChIInChI=1S/C7H11N2OP/c8-4-3-7(10)6-2-1-5-9(6)11/h6H,1-3,5,11H2
InChIKeyBGXAUUUXARQFRL-UHFFFAOYSA-N
MW170.15 g/mol
LogP0.72
Rot. Bonds2

About 3-oxo-3-(1-phosphanylpyrrolidin-2-yl)propanenitrile

3-oxo-3-(1-phosphanylpyrrolidin-2-yl)propanenitrile (PubChem CID 170212578) has the molecular formula C7H11N2OP and a molecular weight of 170.15 g/mol. Its IUPAC name is 3-oxo-3-(1-phosphanylpyrrolidin-2-yl)propanenitrile.

Molecular Properties

Compound Name3-oxo-3-(1-phosphanylpyrrolidin-2-yl)propanenitrile
PubChem CID170212578
Molecular FormulaC7H11N2OP
Molecular Weight170.15 g/mol
Exact Mass170.06
IUPAC Name3-oxo-3-(1-phosphanylpyrrolidin-2-yl)propanenitrile
SMILESN#CCC(=O)C1CCCN1P
InChIInChI=1S/C7H11N2OP/c8-4-3-7(10)6-2-1-5-9(6)11/h6H,1-3,5,11H2
InChIKeyBGXAUUUXARQFRL-UHFFFAOYSA-N
XLogP0.72
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.15
LogP ≤ 50.72
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-cyanoacetyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174878117
tert-butyl (2S)-2-(2-cyanoacetyl)pyrrolidine-1-carboxylate
CID 73424848
phosphanyl (2S)-1-phosphanylpyrrolidine-2-carboxylate
CID 58840476
3-cyclooctyl-3-oxopropanenitrile
CID 15933104
3-cyclodecyl-3-oxopropanenitrile
CID 138502236
3-(1-methylpyrrolidin-3-yl)-3-oxopropanenitrile
CID 116919095
3-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanenitrile
CID 61409516
3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxopropanenitrile
CID 171938824
tert-butyl (3S)-3-(2-cyanoacetyl)piperidine-1-carboxylate
CID 1448007
3-[1-(2-methylpropyl)piperidin-4-yl]-3-oxopropanenitrile
CID 174621646
2-[(2S)-2-cyanopyrrolidin-1-yl]acetyl bromide
CID 141050137
(2S)-2-(2-cyanoacetyl)-4-methylidenepyrrolidine-1-carboxylic acid
CID 57173924

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-(1-phosphanylpyrrolidin-2-yl)propanenitrile?
The IUPAC name of 3-oxo-3-(1-phosphanylpyrrolidin-2-yl)propanenitrile (CID 170212578) is 3-oxo-3-(1-phosphanylpyrrolidin-2-yl)propanenitrile.
What is the SMILES notation for 3-oxo-3-(1-phosphanylpyrrolidin-2-yl)propanenitrile?
The canonical SMILES for 3-oxo-3-(1-phosphanylpyrrolidin-2-yl)propanenitrile is N#CCC(=O)C1CCCN1P.
What is the InChIKey of 3-oxo-3-(1-phosphanylpyrrolidin-2-yl)propanenitrile?
The InChIKey is BGXAUUUXARQFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N2OP/c8-4-3-7(10)6-2-1-5-9(6)11/h6H,1-3,5,11H2.
What are the key properties of 3-oxo-3-(1-phosphanylpyrrolidin-2-yl)propanenitrile?
3-oxo-3-(1-phosphanylpyrrolidin-2-yl)propanenitrile has a molecular weight of 170.15 g/mol, XLogP of 0.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-(1-phosphanylpyrrolidin-2-yl)propanenitrile is sourced from PubChem (CID 170212578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).