2-chloro-6-(3-hydroxybutylamino)pyridine-4-carbonitrile

C10H12ClN3O — CID 83077171

IUPAC2-chloro-6-(3-hydroxybutylamino)pyridine-4-carbonitrile
SMILESCC(O)CCNc1cc(C#N)cc(Cl)n1
InChIInChI=1S/C10H12ClN3O/c1-7(15)2-3-13-10-5-8(6-12)4-9(11)14-10/h4-5,7,15H,2-3H2,1H3,(H,13,14)
InChIKeyQBYWKKMWNPXEBD-UHFFFAOYSA-N
MW225.68 g/mol
LogP1.79
Rot. Bonds4

About 2-chloro-6-(3-hydroxybutylamino)pyridine-4-carbonitrile

2-chloro-6-(3-hydroxybutylamino)pyridine-4-carbonitrile (PubChem CID 83077171) has the molecular formula C10H12ClN3O and a molecular weight of 225.68 g/mol. Its IUPAC name is 2-chloro-6-(3-hydroxybutylamino)pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-chloro-6-(3-hydroxybutylamino)pyridine-4-carbonitrile
PubChem CID83077171
Molecular FormulaC10H12ClN3O
Molecular Weight225.68 g/mol
Exact Mass225.07
IUPAC Name2-chloro-6-(3-hydroxybutylamino)pyridine-4-carbonitrile
SMILESCC(O)CCNc1cc(C#N)cc(Cl)n1
InChIInChI=1S/C10H12ClN3O/c1-7(15)2-3-13-10-5-8(6-12)4-9(11)14-10/h4-5,7,15H,2-3H2,1H3,(H,13,14)
InChIKeyQBYWKKMWNPXEBD-UHFFFAOYSA-N
XLogP1.79
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.68
LogP ≤ 51.79
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 2-chloro-6-(3-hydroxybutylamino)pyridine-4-carbonitrile?
The IUPAC name of 2-chloro-6-(3-hydroxybutylamino)pyridine-4-carbonitrile (CID 83077171) is 2-chloro-6-(3-hydroxybutylamino)pyridine-4-carbonitrile.
What is the SMILES notation for 2-chloro-6-(3-hydroxybutylamino)pyridine-4-carbonitrile?
The canonical SMILES for 2-chloro-6-(3-hydroxybutylamino)pyridine-4-carbonitrile is CC(O)CCNc1cc(C#N)cc(Cl)n1.
What is the InChIKey of 2-chloro-6-(3-hydroxybutylamino)pyridine-4-carbonitrile?
The InChIKey is QBYWKKMWNPXEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O/c1-7(15)2-3-13-10-5-8(6-12)4-9(11)14-10/h4-5,7,15H,2-3H2,1H3,(H,13,14).
What are the key properties of 2-chloro-6-(3-hydroxybutylamino)pyridine-4-carbonitrile?
2-chloro-6-(3-hydroxybutylamino)pyridine-4-carbonitrile has a molecular weight of 225.68 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(3-hydroxybutylamino)pyridine-4-carbonitrile is sourced from PubChem (CID 83077171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).