3-[3-(hydroxymethyl)pyrrolidin-1-yl]butanenitrile

C9H16N2O — CID 62371209

IUPAC3-[3-(hydroxymethyl)pyrrolidin-1-yl]butanenitrile
SMILESCC(CC#N)N1CCC(CO)C1
InChIInChI=1S/C9H16N2O/c1-8(2-4-10)11-5-3-9(6-11)7-12/h8-9,12H,2-3,5-7H2,1H3
InChIKeyUIUYOVVPWHJKIL-UHFFFAOYSA-N
MW168.24 g/mol
LogP0.60
Rot. Bonds3

About 3-[3-(hydroxymethyl)pyrrolidin-1-yl]butanenitrile

3-[3-(hydroxymethyl)pyrrolidin-1-yl]butanenitrile (PubChem CID 62371209) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-[3-(hydroxymethyl)pyrrolidin-1-yl]butanenitrile.

Molecular Properties

Compound Name3-[3-(hydroxymethyl)pyrrolidin-1-yl]butanenitrile
PubChem CID62371209
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name3-[3-(hydroxymethyl)pyrrolidin-1-yl]butanenitrile
SMILESCC(CC#N)N1CCC(CO)C1
InChIInChI=1S/C9H16N2O/c1-8(2-4-10)11-5-3-9(6-11)7-12/h8-9,12H,2-3,5-7H2,1H3
InChIKeyUIUYOVVPWHJKIL-UHFFFAOYSA-N
XLogP0.60
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(hydroxymethyl)pyrrolidin-1-yl]butanenitrile?
The IUPAC name of 3-[3-(hydroxymethyl)pyrrolidin-1-yl]butanenitrile (CID 62371209) is 3-[3-(hydroxymethyl)pyrrolidin-1-yl]butanenitrile.
What is the SMILES notation for 3-[3-(hydroxymethyl)pyrrolidin-1-yl]butanenitrile?
The canonical SMILES for 3-[3-(hydroxymethyl)pyrrolidin-1-yl]butanenitrile is CC(CC#N)N1CCC(CO)C1.
What is the InChIKey of 3-[3-(hydroxymethyl)pyrrolidin-1-yl]butanenitrile?
The InChIKey is UIUYOVVPWHJKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-8(2-4-10)11-5-3-9(6-11)7-12/h8-9,12H,2-3,5-7H2,1H3.
What are the key properties of 3-[3-(hydroxymethyl)pyrrolidin-1-yl]butanenitrile?
3-[3-(hydroxymethyl)pyrrolidin-1-yl]butanenitrile has a molecular weight of 168.24 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(hydroxymethyl)pyrrolidin-1-yl]butanenitrile is sourced from PubChem (CID 62371209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).