2-(5-chloro-1-oxidopyridin-1-ium-3-yl)ethanamine

C7H9ClN2O — CID 118162131

IUPAC2-(5-chloro-1-oxidopyridin-1-ium-3-yl)ethanamine
SMILESNCCc1cc(Cl)c[n+]([O-])c1
InChIInChI=1S/C7H9ClN2O/c8-7-3-6(1-2-9)4-10(11)5-7/h3-5H,1-2,9H2
InChIKeyOAFXIODPSZHOJL-UHFFFAOYSA-N
MW172.62 g/mol
LogP0.47
Rot. Bonds2

About 2-(5-chloro-1-oxidopyridin-1-ium-3-yl)ethanamine

2-(5-chloro-1-oxidopyridin-1-ium-3-yl)ethanamine (PubChem CID 118162131) has the molecular formula C7H9ClN2O and a molecular weight of 172.62 g/mol. Its IUPAC name is 2-(5-chloro-1-oxidopyridin-1-ium-3-yl)ethanamine.

Molecular Properties

Compound Name2-(5-chloro-1-oxidopyridin-1-ium-3-yl)ethanamine
PubChem CID118162131
Molecular FormulaC7H9ClN2O
Molecular Weight172.62 g/mol
Exact Mass172.04
IUPAC Name2-(5-chloro-1-oxidopyridin-1-ium-3-yl)ethanamine
SMILESNCCc1cc(Cl)c[n+]([O-])c1
InChIInChI=1S/C7H9ClN2O/c8-7-3-6(1-2-9)4-10(11)5-7/h3-5H,1-2,9H2
InChIKeyOAFXIODPSZHOJL-UHFFFAOYSA-N
XLogP0.47
TPSA52.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.62
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1-oxidopyridin-1-ium-3-yl)ethanamine?
The IUPAC name of 2-(5-chloro-1-oxidopyridin-1-ium-3-yl)ethanamine (CID 118162131) is 2-(5-chloro-1-oxidopyridin-1-ium-3-yl)ethanamine.
What is the SMILES notation for 2-(5-chloro-1-oxidopyridin-1-ium-3-yl)ethanamine?
The canonical SMILES for 2-(5-chloro-1-oxidopyridin-1-ium-3-yl)ethanamine is NCCc1cc(Cl)c[n+]([O-])c1.
What is the InChIKey of 2-(5-chloro-1-oxidopyridin-1-ium-3-yl)ethanamine?
The InChIKey is OAFXIODPSZHOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2O/c8-7-3-6(1-2-9)4-10(11)5-7/h3-5H,1-2,9H2.
What are the key properties of 2-(5-chloro-1-oxidopyridin-1-ium-3-yl)ethanamine?
2-(5-chloro-1-oxidopyridin-1-ium-3-yl)ethanamine has a molecular weight of 172.62 g/mol, XLogP of 0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1-oxidopyridin-1-ium-3-yl)ethanamine is sourced from PubChem (CID 118162131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).