2-chloro-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]propanenitrile

C9H15ClN2O — CID 102780942

IUPAC2-chloro-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]propanenitrile
SMILESCC1CCN(CC(Cl)C#N)C1CO
InChIInChI=1S/C9H15ClN2O/c1-7-2-3-12(9(7)6-13)5-8(10)4-11/h7-9,13H,2-3,5-6H2,1H3
InChIKeyFZRZEFHFESVVCT-UHFFFAOYSA-N
MW202.68 g/mol
LogP0.82
Rot. Bonds3

About 2-chloro-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]propanenitrile

2-chloro-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]propanenitrile (PubChem CID 102780942) has the molecular formula C9H15ClN2O and a molecular weight of 202.68 g/mol. Its IUPAC name is 2-chloro-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]propanenitrile.

Molecular Properties

Compound Name2-chloro-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]propanenitrile
PubChem CID102780942
Molecular FormulaC9H15ClN2O
Molecular Weight202.68 g/mol
Exact Mass202.09
IUPAC Name2-chloro-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]propanenitrile
SMILESCC1CCN(CC(Cl)C#N)C1CO
InChIInChI=1S/C9H15ClN2O/c1-7-2-3-12(9(7)6-13)5-8(10)4-11/h7-9,13H,2-3,5-6H2,1H3
InChIKeyFZRZEFHFESVVCT-UHFFFAOYSA-N
XLogP0.82
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.68
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]propanenitrile?
The IUPAC name of 2-chloro-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]propanenitrile (CID 102780942) is 2-chloro-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]propanenitrile.
What is the SMILES notation for 2-chloro-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]propanenitrile?
The canonical SMILES for 2-chloro-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]propanenitrile is CC1CCN(CC(Cl)C#N)C1CO.
What is the InChIKey of 2-chloro-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]propanenitrile?
The InChIKey is FZRZEFHFESVVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN2O/c1-7-2-3-12(9(7)6-13)5-8(10)4-11/h7-9,13H,2-3,5-6H2,1H3.
What are the key properties of 2-chloro-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]propanenitrile?
2-chloro-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]propanenitrile has a molecular weight of 202.68 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]propanenitrile is sourced from PubChem (CID 102780942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).