2,4-dichloro-3-methyl-1-oxidopyridin-1-ium

C6H5Cl2NO — CID 12504006

IUPAC2,4-dichloro-3-methyl-1-oxidopyridin-1-ium
SMILESCc1c(Cl)cc[n+]([O-])c1Cl
InChIInChI=1S/C6H5Cl2NO/c1-4-5(7)2-3-9(10)6(4)8/h2-3H,1H3
InChIKeyVHAZCGSGCCDREW-UHFFFAOYSA-N
MW178.02 g/mol
LogP1.94
Rot. Bonds

About 2,4-dichloro-3-methyl-1-oxidopyridin-1-ium

2,4-dichloro-3-methyl-1-oxidopyridin-1-ium (PubChem CID 12504006) has the molecular formula C6H5Cl2NO and a molecular weight of 178.02 g/mol. Its IUPAC name is 2,4-dichloro-3-methyl-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name2,4-dichloro-3-methyl-1-oxidopyridin-1-ium
PubChem CID12504006
Molecular FormulaC6H5Cl2NO
Molecular Weight178.02 g/mol
Exact Mass176.97
IUPAC Name2,4-dichloro-3-methyl-1-oxidopyridin-1-ium
SMILESCc1c(Cl)cc[n+]([O-])c1Cl
InChIInChI=1S/C6H5Cl2NO/c1-4-5(7)2-3-9(10)6(4)8/h2-3H,1H3
InChIKeyVHAZCGSGCCDREW-UHFFFAOYSA-N
XLogP1.94
TPSA26.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.02
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 2,4-dichloro-3-methyl-1-oxidopyridin-1-ium?
The IUPAC name of 2,4-dichloro-3-methyl-1-oxidopyridin-1-ium (CID 12504006) is 2,4-dichloro-3-methyl-1-oxidopyridin-1-ium.
What is the SMILES notation for 2,4-dichloro-3-methyl-1-oxidopyridin-1-ium?
The canonical SMILES for 2,4-dichloro-3-methyl-1-oxidopyridin-1-ium is Cc1c(Cl)cc[n+]([O-])c1Cl.
What is the InChIKey of 2,4-dichloro-3-methyl-1-oxidopyridin-1-ium?
The InChIKey is VHAZCGSGCCDREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Cl2NO/c1-4-5(7)2-3-9(10)6(4)8/h2-3H,1H3.
What are the key properties of 2,4-dichloro-3-methyl-1-oxidopyridin-1-ium?
2,4-dichloro-3-methyl-1-oxidopyridin-1-ium has a molecular weight of 178.02 g/mol, XLogP of 1.94, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-3-methyl-1-oxidopyridin-1-ium is sourced from PubChem (CID 12504006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).