2-[3-(methoxymethyl)-3-methylpyrrolidin-1-yl]acetonitrile

C9H16N2O — CID 130964830

IUPAC2-[3-(methoxymethyl)-3-methylpyrrolidin-1-yl]acetonitrile
SMILESCOCC1(C)CCN(CC#N)C1
InChIInChI=1S/C9H16N2O/c1-9(8-12-2)3-5-11(7-9)6-4-10/h3,5-8H2,1-2H3
InChIKeyDHJNPROZPYIDPV-UHFFFAOYSA-N
MW168.24 g/mol
LogP0.87
Rot. Bonds3

About 2-[3-(methoxymethyl)-3-methylpyrrolidin-1-yl]acetonitrile

2-[3-(methoxymethyl)-3-methylpyrrolidin-1-yl]acetonitrile (PubChem CID 130964830) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 2-[3-(methoxymethyl)-3-methylpyrrolidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(methoxymethyl)-3-methylpyrrolidin-1-yl]acetonitrile
PubChem CID130964830
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name2-[3-(methoxymethyl)-3-methylpyrrolidin-1-yl]acetonitrile
SMILESCOCC1(C)CCN(CC#N)C1
InChIInChI=1S/C9H16N2O/c1-9(8-12-2)3-5-11(7-9)6-4-10/h3,5-8H2,1-2H3
InChIKeyDHJNPROZPYIDPV-UHFFFAOYSA-N
XLogP0.87
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(methoxymethyl)-3-methylpyrrolidin-1-yl]acetonitrile?
The IUPAC name of 2-[3-(methoxymethyl)-3-methylpyrrolidin-1-yl]acetonitrile (CID 130964830) is 2-[3-(methoxymethyl)-3-methylpyrrolidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-(methoxymethyl)-3-methylpyrrolidin-1-yl]acetonitrile?
The canonical SMILES for 2-[3-(methoxymethyl)-3-methylpyrrolidin-1-yl]acetonitrile is COCC1(C)CCN(CC#N)C1.
What is the InChIKey of 2-[3-(methoxymethyl)-3-methylpyrrolidin-1-yl]acetonitrile?
The InChIKey is DHJNPROZPYIDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-9(8-12-2)3-5-11(7-9)6-4-10/h3,5-8H2,1-2H3.
What are the key properties of 2-[3-(methoxymethyl)-3-methylpyrrolidin-1-yl]acetonitrile?
2-[3-(methoxymethyl)-3-methylpyrrolidin-1-yl]acetonitrile has a molecular weight of 168.24 g/mol, XLogP of 0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methoxymethyl)-3-methylpyrrolidin-1-yl]acetonitrile is sourced from PubChem (CID 130964830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).