3-(6-chloro-3-pyridinyl)-2-(2-hydroxyethylamino)propanenitrile

C10H12ClN3O — CID 86624867

IUPAC3-(6-chloro-3-pyridinyl)-2-(2-hydroxyethylamino)propanenitrile
SMILESN#CC(Cc1ccc(Cl)nc1)NCCO
InChIInChI=1S/C10H12ClN3O/c11-10-2-1-8(7-14-10)5-9(6-12)13-3-4-15/h1-2,7,9,13,15H,3-5H2
InChIKeyYZKAZEANBWUTHO-UHFFFAOYSA-N
MW225.68 g/mol
LogP0.75
Rot. Bonds5

About 3-(6-chloro-3-pyridinyl)-2-(2-hydroxyethylamino)propanenitrile

3-(6-chloro-3-pyridinyl)-2-(2-hydroxyethylamino)propanenitrile (PubChem CID 86624867) has the molecular formula C10H12ClN3O and a molecular weight of 225.68 g/mol. Its IUPAC name is 3-(6-chloro-3-pyridinyl)-2-(2-hydroxyethylamino)propanenitrile.

Molecular Properties

Compound Name3-(6-chloro-3-pyridinyl)-2-(2-hydroxyethylamino)propanenitrile
PubChem CID86624867
Molecular FormulaC10H12ClN3O
Molecular Weight225.68 g/mol
Exact Mass225.07
IUPAC Name3-(6-chloro-3-pyridinyl)-2-(2-hydroxyethylamino)propanenitrile
SMILESN#CC(Cc1ccc(Cl)nc1)NCCO
InChIInChI=1S/C10H12ClN3O/c11-10-2-1-8(7-14-10)5-9(6-12)13-3-4-15/h1-2,7,9,13,15H,3-5H2
InChIKeyYZKAZEANBWUTHO-UHFFFAOYSA-N
XLogP0.75
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.68
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-3-pyridinyl)-2-(2-hydroxyethylamino)propanenitrile?
The IUPAC name of 3-(6-chloro-3-pyridinyl)-2-(2-hydroxyethylamino)propanenitrile (CID 86624867) is 3-(6-chloro-3-pyridinyl)-2-(2-hydroxyethylamino)propanenitrile.
What is the SMILES notation for 3-(6-chloro-3-pyridinyl)-2-(2-hydroxyethylamino)propanenitrile?
The canonical SMILES for 3-(6-chloro-3-pyridinyl)-2-(2-hydroxyethylamino)propanenitrile is N#CC(Cc1ccc(Cl)nc1)NCCO.
What is the InChIKey of 3-(6-chloro-3-pyridinyl)-2-(2-hydroxyethylamino)propanenitrile?
The InChIKey is YZKAZEANBWUTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O/c11-10-2-1-8(7-14-10)5-9(6-12)13-3-4-15/h1-2,7,9,13,15H,3-5H2.
What are the key properties of 3-(6-chloro-3-pyridinyl)-2-(2-hydroxyethylamino)propanenitrile?
3-(6-chloro-3-pyridinyl)-2-(2-hydroxyethylamino)propanenitrile has a molecular weight of 225.68 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-3-pyridinyl)-2-(2-hydroxyethylamino)propanenitrile is sourced from PubChem (CID 86624867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).