3-chloro-2-pyridazin-3-ylpropanenitrile

C7H6ClN3 — CID 63216468

IUPAC3-chloro-2-pyridazin-3-ylpropanenitrile
SMILESN#CC(CCl)c1cccnn1
InChIInChI=1S/C7H6ClN3/c8-4-6(5-9)7-2-1-3-10-11-7/h1-3,6H,4H2
InChIKeyWYFVFEDIXUPJEK-UHFFFAOYSA-N
MW167.60 g/mol
LogP1.32
Rot. Bonds2

About 3-chloro-2-pyridazin-3-ylpropanenitrile

3-chloro-2-pyridazin-3-ylpropanenitrile (PubChem CID 63216468) has the molecular formula C7H6ClN3 and a molecular weight of 167.60 g/mol. Its IUPAC name is 3-chloro-2-pyridazin-3-ylpropanenitrile.

Molecular Properties

Compound Name3-chloro-2-pyridazin-3-ylpropanenitrile
PubChem CID63216468
Molecular FormulaC7H6ClN3
Molecular Weight167.60 g/mol
Exact Mass167.03
IUPAC Name3-chloro-2-pyridazin-3-ylpropanenitrile
SMILESN#CC(CCl)c1cccnn1
InChIInChI=1S/C7H6ClN3/c8-4-6(5-9)7-2-1-3-10-11-7/h1-3,6H,4H2
InChIKeyWYFVFEDIXUPJEK-UHFFFAOYSA-N
XLogP1.32
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.60
LogP ≤ 51.32
H-Bond Donors ≤ 50
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 3-chloro-2-pyridazin-3-ylpropanenitrile?
The IUPAC name of 3-chloro-2-pyridazin-3-ylpropanenitrile (CID 63216468) is 3-chloro-2-pyridazin-3-ylpropanenitrile.
What is the SMILES notation for 3-chloro-2-pyridazin-3-ylpropanenitrile?
The canonical SMILES for 3-chloro-2-pyridazin-3-ylpropanenitrile is N#CC(CCl)c1cccnn1.
What is the InChIKey of 3-chloro-2-pyridazin-3-ylpropanenitrile?
The InChIKey is WYFVFEDIXUPJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClN3/c8-4-6(5-9)7-2-1-3-10-11-7/h1-3,6H,4H2.
What are the key properties of 3-chloro-2-pyridazin-3-ylpropanenitrile?
3-chloro-2-pyridazin-3-ylpropanenitrile has a molecular weight of 167.60 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-pyridazin-3-ylpropanenitrile is sourced from PubChem (CID 63216468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).