2-(3-hydroxy-1-methylpyrrolidin-3-yl)acetonitrile

C7H12N2O — CID 79117050

IUPAC2-(3-hydroxy-1-methylpyrrolidin-3-yl)acetonitrile
SMILESCN1CCC(O)(CC#N)C1
InChIInChI=1S/C7H12N2O/c1-9-5-3-7(10,6-9)2-4-8/h10H,2-3,5-6H2,1H3
InChIKeyXZLNAJSBYUQVOW-UHFFFAOYSA-N
MW140.19 g/mol
LogP-0.03
Rot. Bonds1

About 2-(3-hydroxy-1-methylpyrrolidin-3-yl)acetonitrile

2-(3-hydroxy-1-methylpyrrolidin-3-yl)acetonitrile (PubChem CID 79117050) has the molecular formula C7H12N2O and a molecular weight of 140.19 g/mol. Its IUPAC name is 2-(3-hydroxy-1-methylpyrrolidin-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-hydroxy-1-methylpyrrolidin-3-yl)acetonitrile
PubChem CID79117050
Molecular FormulaC7H12N2O
Molecular Weight140.19 g/mol
Exact Mass140.09
IUPAC Name2-(3-hydroxy-1-methylpyrrolidin-3-yl)acetonitrile
SMILESCN1CCC(O)(CC#N)C1
InChIInChI=1S/C7H12N2O/c1-9-5-3-7(10,6-9)2-4-8/h10H,2-3,5-6H2,1H3
InChIKeyXZLNAJSBYUQVOW-UHFFFAOYSA-N
XLogP-0.03
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.19
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-1-methylpyrrolidin-3-yl)acetonitrile?
The IUPAC name of 2-(3-hydroxy-1-methylpyrrolidin-3-yl)acetonitrile (CID 79117050) is 2-(3-hydroxy-1-methylpyrrolidin-3-yl)acetonitrile.
What is the SMILES notation for 2-(3-hydroxy-1-methylpyrrolidin-3-yl)acetonitrile?
The canonical SMILES for 2-(3-hydroxy-1-methylpyrrolidin-3-yl)acetonitrile is CN1CCC(O)(CC#N)C1.
What is the InChIKey of 2-(3-hydroxy-1-methylpyrrolidin-3-yl)acetonitrile?
The InChIKey is XZLNAJSBYUQVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O/c1-9-5-3-7(10,6-9)2-4-8/h10H,2-3,5-6H2,1H3.
What are the key properties of 2-(3-hydroxy-1-methylpyrrolidin-3-yl)acetonitrile?
2-(3-hydroxy-1-methylpyrrolidin-3-yl)acetonitrile has a molecular weight of 140.19 g/mol, XLogP of -0.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-1-methylpyrrolidin-3-yl)acetonitrile is sourced from PubChem (CID 79117050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).