2-(2,2-diethoxypyrrolidin-1-yl)acetonitrile

C10H18N2O2 — CID 13229979

IUPAC2-(2,2-diethoxypyrrolidin-1-yl)acetonitrile
SMILESCCOC1(OCC)CCCN1CC#N
InChIInChI=1S/C10H18N2O2/c1-3-13-10(14-4-2)6-5-8-12(10)9-7-11/h3-6,8-9H2,1-2H3
InChIKeyKDWOWAZUARIVCP-UHFFFAOYSA-N
MW198.27 g/mol
LogP1.33
Rot. Bonds5

About 2-(2,2-diethoxypyrrolidin-1-yl)acetonitrile

2-(2,2-diethoxypyrrolidin-1-yl)acetonitrile (PubChem CID 13229979) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 2-(2,2-diethoxypyrrolidin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(2,2-diethoxypyrrolidin-1-yl)acetonitrile
PubChem CID13229979
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Name2-(2,2-diethoxypyrrolidin-1-yl)acetonitrile
SMILESCCOC1(OCC)CCCN1CC#N
InChIInChI=1S/C10H18N2O2/c1-3-13-10(14-4-2)6-5-8-12(10)9-7-11/h3-6,8-9H2,1-2H3
InChIKeyKDWOWAZUARIVCP-UHFFFAOYSA-N
XLogP1.33
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diethoxypyrrolidin-1-yl)acetonitrile?
The IUPAC name of 2-(2,2-diethoxypyrrolidin-1-yl)acetonitrile (CID 13229979) is 2-(2,2-diethoxypyrrolidin-1-yl)acetonitrile.
What is the SMILES notation for 2-(2,2-diethoxypyrrolidin-1-yl)acetonitrile?
The canonical SMILES for 2-(2,2-diethoxypyrrolidin-1-yl)acetonitrile is CCOC1(OCC)CCCN1CC#N.
What is the InChIKey of 2-(2,2-diethoxypyrrolidin-1-yl)acetonitrile?
The InChIKey is KDWOWAZUARIVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-3-13-10(14-4-2)6-5-8-12(10)9-7-11/h3-6,8-9H2,1-2H3.
What are the key properties of 2-(2,2-diethoxypyrrolidin-1-yl)acetonitrile?
2-(2,2-diethoxypyrrolidin-1-yl)acetonitrile has a molecular weight of 198.27 g/mol, XLogP of 1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diethoxypyrrolidin-1-yl)acetonitrile is sourced from PubChem (CID 13229979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).