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

C9H15ClN2O — CID 130993419

IUPAC2-chloro-3-[3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]propanenitrile
SMILESCC1C(CO)CCN1CC(Cl)C#N
InChIInChI=1S/C9H15ClN2O/c1-7-8(6-13)2-3-12(7)5-9(10)4-11/h7-9,13H,2-3,5-6H2,1H3
InChIKeyNBXYUJDFNUUROK-UHFFFAOYSA-N
MW202.68 g/mol
LogP0.82
Rot. Bonds3

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

2-chloro-3-[3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]propanenitrile (PubChem CID 130993419) has the molecular formula C9H15ClN2O and a molecular weight of 202.68 g/mol. Its IUPAC name is 2-chloro-3-[3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]propanenitrile.

Molecular Properties

Compound Name2-chloro-3-[3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]propanenitrile
PubChem CID130993419
Molecular FormulaC9H15ClN2O
Molecular Weight202.68 g/mol
Exact Mass202.09
IUPAC Name2-chloro-3-[3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]propanenitrile
SMILESCC1C(CO)CCN1CC(Cl)C#N
InChIInChI=1S/C9H15ClN2O/c1-7-8(6-13)2-3-12(7)5-9(10)4-11/h7-9,13H,2-3,5-6H2,1H3
InChIKeyNBXYUJDFNUUROK-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-[3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]propanenitrile?
The IUPAC name of 2-chloro-3-[3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]propanenitrile (CID 130993419) is 2-chloro-3-[3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]propanenitrile.
What is the SMILES notation for 2-chloro-3-[3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]propanenitrile?
The canonical SMILES for 2-chloro-3-[3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]propanenitrile is CC1C(CO)CCN1CC(Cl)C#N.
What is the InChIKey of 2-chloro-3-[3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]propanenitrile?
The InChIKey is NBXYUJDFNUUROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN2O/c1-7-8(6-13)2-3-12(7)5-9(10)4-11/h7-9,13H,2-3,5-6H2,1H3.
What are the key properties of 2-chloro-3-[3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]propanenitrile?
2-chloro-3-[3-(hydroxymethyl)-2-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-[3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]propanenitrile is sourced from PubChem (CID 130993419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).