4-chloro-3-methoxy-2-methyl-1-oxidopyridin-1-ium

C7H8ClNO2 — CID 5083929

IUPAC4-chloro-3-methoxy-2-methyl-1-oxidopyridin-1-ium
SMILESCOc1c(Cl)cc[n+]([O-])c1C
InChIInChI=1S/C7H8ClNO2/c1-5-7(11-2)6(8)3-4-9(5)10/h3-4H,1-2H3
InChIKeyTWXMQDRFBLSXFN-UHFFFAOYSA-N
MW173.60 g/mol
LogP1.29
Rot. Bonds1

About 4-chloro-3-methoxy-2-methyl-1-oxidopyridin-1-ium

4-chloro-3-methoxy-2-methyl-1-oxidopyridin-1-ium (PubChem CID 5083929) has the molecular formula C7H8ClNO2 and a molecular weight of 173.60 g/mol. Its IUPAC name is 4-chloro-3-methoxy-2-methyl-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name4-chloro-3-methoxy-2-methyl-1-oxidopyridin-1-ium
PubChem CID5083929
Molecular FormulaC7H8ClNO2
Molecular Weight173.60 g/mol
Exact Mass173.02
IUPAC Name4-chloro-3-methoxy-2-methyl-1-oxidopyridin-1-ium
SMILESCOc1c(Cl)cc[n+]([O-])c1C
InChIInChI=1S/C7H8ClNO2/c1-5-7(11-2)6(8)3-4-9(5)10/h3-4H,1-2H3
InChIKeyTWXMQDRFBLSXFN-UHFFFAOYSA-N
XLogP1.29
TPSA36.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.60
LogP ≤ 51.29
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 4-chloro-3-methoxy-2-methyl-1-oxidopyridin-1-ium?
The IUPAC name of 4-chloro-3-methoxy-2-methyl-1-oxidopyridin-1-ium (CID 5083929) is 4-chloro-3-methoxy-2-methyl-1-oxidopyridin-1-ium.
What is the SMILES notation for 4-chloro-3-methoxy-2-methyl-1-oxidopyridin-1-ium?
The canonical SMILES for 4-chloro-3-methoxy-2-methyl-1-oxidopyridin-1-ium is COc1c(Cl)cc[n+]([O-])c1C.
What is the InChIKey of 4-chloro-3-methoxy-2-methyl-1-oxidopyridin-1-ium?
The InChIKey is TWXMQDRFBLSXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClNO2/c1-5-7(11-2)6(8)3-4-9(5)10/h3-4H,1-2H3.
What are the key properties of 4-chloro-3-methoxy-2-methyl-1-oxidopyridin-1-ium?
4-chloro-3-methoxy-2-methyl-1-oxidopyridin-1-ium has a molecular weight of 173.60 g/mol, XLogP of 1.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methoxy-2-methyl-1-oxidopyridin-1-ium is sourced from PubChem (CID 5083929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).