3-(4-iodopiperidin-1-yl)propanenitrile

C8H13IN2 — CID 90050678

IUPAC3-(4-iodopiperidin-1-yl)propanenitrile
SMILESN#CCCN1CCC(I)CC1
InChIInChI=1S/C8H13IN2/c9-8-2-6-11(7-3-8)5-1-4-10/h8H,1-3,5-7H2
InChIKeyYOQVMODVZDRGGM-UHFFFAOYSA-N
MW264.11 g/mol
LogP1.80
Rot. Bonds2

About 3-(4-iodopiperidin-1-yl)propanenitrile

3-(4-iodopiperidin-1-yl)propanenitrile (PubChem CID 90050678) has the molecular formula C8H13IN2 and a molecular weight of 264.11 g/mol. Its IUPAC name is 3-(4-iodopiperidin-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(4-iodopiperidin-1-yl)propanenitrile
PubChem CID90050678
Molecular FormulaC8H13IN2
Molecular Weight264.11 g/mol
Exact Mass264.01
IUPAC Name3-(4-iodopiperidin-1-yl)propanenitrile
SMILESN#CCCN1CCC(I)CC1
InChIInChI=1S/C8H13IN2/c9-8-2-6-11(7-3-8)5-1-4-10/h8H,1-3,5-7H2
InChIKeyYOQVMODVZDRGGM-UHFFFAOYSA-N
XLogP1.80
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.11
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(4-iodopiperidin-1-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-(4-iodopiperidin-1-yl)propanenitrile?
The IUPAC name of 3-(4-iodopiperidin-1-yl)propanenitrile (CID 90050678) is 3-(4-iodopiperidin-1-yl)propanenitrile.
What is the SMILES notation for 3-(4-iodopiperidin-1-yl)propanenitrile?
The canonical SMILES for 3-(4-iodopiperidin-1-yl)propanenitrile is N#CCCN1CCC(I)CC1.
What is the InChIKey of 3-(4-iodopiperidin-1-yl)propanenitrile?
The InChIKey is YOQVMODVZDRGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13IN2/c9-8-2-6-11(7-3-8)5-1-4-10/h8H,1-3,5-7H2.
What are the key properties of 3-(4-iodopiperidin-1-yl)propanenitrile?
3-(4-iodopiperidin-1-yl)propanenitrile has a molecular weight of 264.11 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-iodopiperidin-1-yl)propanenitrile is sourced from PubChem (CID 90050678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).