2-ethyl-3-(hydroxymethyl)pyrrolidine-1-carbonitrile

C8H14N2O — CID 130877876

IUPAC2-ethyl-3-(hydroxymethyl)pyrrolidine-1-carbonitrile
SMILESCCC1C(CO)CCN1C#N
InChIInChI=1S/C8H14N2O/c1-2-8-7(5-11)3-4-10(8)6-9/h7-8,11H,2-5H2,1H3
InChIKeyUWPJSOHLAMCPLF-UHFFFAOYSA-N
MW154.21 g/mol
LogP0.56
Rot. Bonds2

About 2-ethyl-3-(hydroxymethyl)pyrrolidine-1-carbonitrile

2-ethyl-3-(hydroxymethyl)pyrrolidine-1-carbonitrile (PubChem CID 130877876) has the molecular formula C8H14N2O and a molecular weight of 154.21 g/mol. Its IUPAC name is 2-ethyl-3-(hydroxymethyl)pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name2-ethyl-3-(hydroxymethyl)pyrrolidine-1-carbonitrile
PubChem CID130877876
Molecular FormulaC8H14N2O
Molecular Weight154.21 g/mol
Exact Mass154.11
IUPAC Name2-ethyl-3-(hydroxymethyl)pyrrolidine-1-carbonitrile
SMILESCCC1C(CO)CCN1C#N
InChIInChI=1S/C8H14N2O/c1-2-8-7(5-11)3-4-10(8)6-9/h7-8,11H,2-5H2,1H3
InChIKeyUWPJSOHLAMCPLF-UHFFFAOYSA-N
XLogP0.56
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-(hydroxymethyl)pyrrolidine-1-carbonitrile?
The IUPAC name of 2-ethyl-3-(hydroxymethyl)pyrrolidine-1-carbonitrile (CID 130877876) is 2-ethyl-3-(hydroxymethyl)pyrrolidine-1-carbonitrile.
What is the SMILES notation for 2-ethyl-3-(hydroxymethyl)pyrrolidine-1-carbonitrile?
The canonical SMILES for 2-ethyl-3-(hydroxymethyl)pyrrolidine-1-carbonitrile is CCC1C(CO)CCN1C#N.
What is the InChIKey of 2-ethyl-3-(hydroxymethyl)pyrrolidine-1-carbonitrile?
The InChIKey is UWPJSOHLAMCPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O/c1-2-8-7(5-11)3-4-10(8)6-9/h7-8,11H,2-5H2,1H3.
What are the key properties of 2-ethyl-3-(hydroxymethyl)pyrrolidine-1-carbonitrile?
2-ethyl-3-(hydroxymethyl)pyrrolidine-1-carbonitrile has a molecular weight of 154.21 g/mol, XLogP of 0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-(hydroxymethyl)pyrrolidine-1-carbonitrile is sourced from PubChem (CID 130877876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).