4-chloro-2,3-dimethyl-1-oxidopyridin-1-ium;hydrochloride

C7H9Cl2NO — CID 53434891

IUPAC4-chloro-2,3-dimethyl-1-oxidopyridin-1-ium;hydrochloride
SMILESCc1c(Cl)cc[n+]([O-])c1C.Cl
InChIInChI=1S/C7H8ClNO.ClH/c1-5-6(2)9(10)4-3-7(5)8;/h3-4H,1-2H3;1H
InChIKeyASIGIXCYAWOIHV-UHFFFAOYSA-N
MW194.06 g/mol
LogP2.01
Rot. Bonds

About 4-chloro-2,3-dimethyl-1-oxidopyridin-1-ium;hydrochloride

4-chloro-2,3-dimethyl-1-oxidopyridin-1-ium;hydrochloride (PubChem CID 53434891) has the molecular formula C7H9Cl2NO and a molecular weight of 194.06 g/mol. Its IUPAC name is 4-chloro-2,3-dimethyl-1-oxidopyridin-1-ium;hydrochloride.

Molecular Properties

Compound Name4-chloro-2,3-dimethyl-1-oxidopyridin-1-ium;hydrochloride
PubChem CID53434891
Molecular FormulaC7H9Cl2NO
Molecular Weight194.06 g/mol
Exact Mass193.01
IUPAC Name4-chloro-2,3-dimethyl-1-oxidopyridin-1-ium;hydrochloride
SMILESCc1c(Cl)cc[n+]([O-])c1C.Cl
InChIInChI=1S/C7H8ClNO.ClH/c1-5-6(2)9(10)4-3-7(5)8;/h3-4H,1-2H3;1H
InChIKeyASIGIXCYAWOIHV-UHFFFAOYSA-N
XLogP2.01
TPSA26.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.06
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 4-chloro-2,3-dimethyl-1-oxidopyridin-1-ium;hydrochloride?
The IUPAC name of 4-chloro-2,3-dimethyl-1-oxidopyridin-1-ium;hydrochloride (CID 53434891) is 4-chloro-2,3-dimethyl-1-oxidopyridin-1-ium;hydrochloride.
What is the SMILES notation for 4-chloro-2,3-dimethyl-1-oxidopyridin-1-ium;hydrochloride?
The canonical SMILES for 4-chloro-2,3-dimethyl-1-oxidopyridin-1-ium;hydrochloride is Cc1c(Cl)cc[n+]([O-])c1C.Cl.
What is the InChIKey of 4-chloro-2,3-dimethyl-1-oxidopyridin-1-ium;hydrochloride?
The InChIKey is ASIGIXCYAWOIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClNO.ClH/c1-5-6(2)9(10)4-3-7(5)8;/h3-4H,1-2H3;1H.
What are the key properties of 4-chloro-2,3-dimethyl-1-oxidopyridin-1-ium;hydrochloride?
4-chloro-2,3-dimethyl-1-oxidopyridin-1-ium;hydrochloride has a molecular weight of 194.06 g/mol, XLogP of 2.01, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,3-dimethyl-1-oxidopyridin-1-ium;hydrochloride is sourced from PubChem (CID 53434891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).