3-[3-(1H-pyrrol-3-yl)oxetan-3-yl]propanenitrile

C10H12N2O — CID 116873372

IUPAC3-[3-(1H-pyrrol-3-yl)oxetan-3-yl]propanenitrile
SMILESN#CCCC1(c2cc[nH]c2)COC1
InChIInChI=1S/C10H12N2O/c11-4-1-3-10(7-13-8-10)9-2-5-12-6-9/h2,5-6,12H,1,3,7-8H2
InChIKeyRXVMNYNTHQXIKY-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.59
Rot. Bonds3

About 3-[3-(1H-pyrrol-3-yl)oxetan-3-yl]propanenitrile

3-[3-(1H-pyrrol-3-yl)oxetan-3-yl]propanenitrile (PubChem CID 116873372) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is 3-[3-(1H-pyrrol-3-yl)oxetan-3-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-(1H-pyrrol-3-yl)oxetan-3-yl]propanenitrile
PubChem CID116873372
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name3-[3-(1H-pyrrol-3-yl)oxetan-3-yl]propanenitrile
SMILESN#CCCC1(c2cc[nH]c2)COC1
InChIInChI=1S/C10H12N2O/c11-4-1-3-10(7-13-8-10)9-2-5-12-6-9/h2,5-6,12H,1,3,7-8H2
InChIKeyRXVMNYNTHQXIKY-UHFFFAOYSA-N
XLogP1.59
TPSA48.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[3-(1H-pyrrol-3-yl)oxetan-3-yl]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1H-pyrrol-3-yl)oxetan-3-yl]propanenitrile?
The IUPAC name of 3-[3-(1H-pyrrol-3-yl)oxetan-3-yl]propanenitrile (CID 116873372) is 3-[3-(1H-pyrrol-3-yl)oxetan-3-yl]propanenitrile.
What is the SMILES notation for 3-[3-(1H-pyrrol-3-yl)oxetan-3-yl]propanenitrile?
The canonical SMILES for 3-[3-(1H-pyrrol-3-yl)oxetan-3-yl]propanenitrile is N#CCCC1(c2cc[nH]c2)COC1.
What is the InChIKey of 3-[3-(1H-pyrrol-3-yl)oxetan-3-yl]propanenitrile?
The InChIKey is RXVMNYNTHQXIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O/c11-4-1-3-10(7-13-8-10)9-2-5-12-6-9/h2,5-6,12H,1,3,7-8H2.
What are the key properties of 3-[3-(1H-pyrrol-3-yl)oxetan-3-yl]propanenitrile?
3-[3-(1H-pyrrol-3-yl)oxetan-3-yl]propanenitrile has a molecular weight of 176.22 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1H-pyrrol-3-yl)oxetan-3-yl]propanenitrile is sourced from PubChem (CID 116873372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).