5-chloro-3-methoxy-2,4-dimethyl-1-oxidopyridin-1-ium

C8H10ClNO2 — CID 91016382

IUPAC5-chloro-3-methoxy-2,4-dimethyl-1-oxidopyridin-1-ium
SMILESCOc1c(C)c(Cl)c[n+]([O-])c1C
InChIInChI=1S/C8H10ClNO2/c1-5-7(9)4-10(11)6(2)8(5)12-3/h4H,1-3H3
InChIKeyWWGXQBTYNPUMKN-UHFFFAOYSA-N
MW187.63 g/mol
LogP1.60
Rot. Bonds1

About 5-chloro-3-methoxy-2,4-dimethyl-1-oxidopyridin-1-ium

5-chloro-3-methoxy-2,4-dimethyl-1-oxidopyridin-1-ium (PubChem CID 91016382) has the molecular formula C8H10ClNO2 and a molecular weight of 187.63 g/mol. Its IUPAC name is 5-chloro-3-methoxy-2,4-dimethyl-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name5-chloro-3-methoxy-2,4-dimethyl-1-oxidopyridin-1-ium
PubChem CID91016382
Molecular FormulaC8H10ClNO2
Molecular Weight187.63 g/mol
Exact Mass187.04
IUPAC Name5-chloro-3-methoxy-2,4-dimethyl-1-oxidopyridin-1-ium
SMILESCOc1c(C)c(Cl)c[n+]([O-])c1C
InChIInChI=1S/C8H10ClNO2/c1-5-7(9)4-10(11)6(2)8(5)12-3/h4H,1-3H3
InChIKeyWWGXQBTYNPUMKN-UHFFFAOYSA-N
XLogP1.60
TPSA36.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.63
LogP ≤ 51.60
H-Bond Donors ≤ 50
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 5-chloro-3-methoxy-2,4-dimethyl-1-oxidopyridin-1-ium?
The IUPAC name of 5-chloro-3-methoxy-2,4-dimethyl-1-oxidopyridin-1-ium (CID 91016382) is 5-chloro-3-methoxy-2,4-dimethyl-1-oxidopyridin-1-ium.
What is the SMILES notation for 5-chloro-3-methoxy-2,4-dimethyl-1-oxidopyridin-1-ium?
The canonical SMILES for 5-chloro-3-methoxy-2,4-dimethyl-1-oxidopyridin-1-ium is COc1c(C)c(Cl)c[n+]([O-])c1C.
What is the InChIKey of 5-chloro-3-methoxy-2,4-dimethyl-1-oxidopyridin-1-ium?
The InChIKey is WWGXQBTYNPUMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNO2/c1-5-7(9)4-10(11)6(2)8(5)12-3/h4H,1-3H3.
What are the key properties of 5-chloro-3-methoxy-2,4-dimethyl-1-oxidopyridin-1-ium?
5-chloro-3-methoxy-2,4-dimethyl-1-oxidopyridin-1-ium has a molecular weight of 187.63 g/mol, XLogP of 1.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methoxy-2,4-dimethyl-1-oxidopyridin-1-ium is sourced from PubChem (CID 91016382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).