2-chloro-6-[(2-chlorophenyl)methyl]-1-oxidopyridin-1-ium

C12H9Cl2NO — CID 134105894

IUPAC2-chloro-6-[(2-chlorophenyl)methyl]-1-oxidopyridin-1-ium
SMILES[O-][n+]1c(Cl)cccc1Cc1ccccc1Cl
InChIInChI=1S/C12H9Cl2NO/c13-11-6-2-1-4-9(11)8-10-5-3-7-12(14)15(10)16/h1-7H,8H2
InChIKeyBHIFGPYLMDXXAN-UHFFFAOYSA-N
MW254.12 g/mol
LogP3.22
Rot. Bonds2

About 2-chloro-6-[(2-chlorophenyl)methyl]-1-oxidopyridin-1-ium

2-chloro-6-[(2-chlorophenyl)methyl]-1-oxidopyridin-1-ium (PubChem CID 134105894) has the molecular formula C12H9Cl2NO and a molecular weight of 254.12 g/mol. Its IUPAC name is 2-chloro-6-[(2-chlorophenyl)methyl]-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name2-chloro-6-[(2-chlorophenyl)methyl]-1-oxidopyridin-1-ium
PubChem CID134105894
Molecular FormulaC12H9Cl2NO
Molecular Weight254.12 g/mol
Exact Mass253.01
IUPAC Name2-chloro-6-[(2-chlorophenyl)methyl]-1-oxidopyridin-1-ium
SMILES[O-][n+]1c(Cl)cccc1Cc1ccccc1Cl
InChIInChI=1S/C12H9Cl2NO/c13-11-6-2-1-4-9(11)8-10-5-3-7-12(14)15(10)16/h1-7H,8H2
InChIKeyBHIFGPYLMDXXAN-UHFFFAOYSA-N
XLogP3.22
TPSA26.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.12
LogP ≤ 53.22
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-chloro-6-[(2-chlorophenyl)methyl]-1-oxidopyridin-1-ium?
The IUPAC name of 2-chloro-6-[(2-chlorophenyl)methyl]-1-oxidopyridin-1-ium (CID 134105894) is 2-chloro-6-[(2-chlorophenyl)methyl]-1-oxidopyridin-1-ium.
What is the SMILES notation for 2-chloro-6-[(2-chlorophenyl)methyl]-1-oxidopyridin-1-ium?
The canonical SMILES for 2-chloro-6-[(2-chlorophenyl)methyl]-1-oxidopyridin-1-ium is [O-][n+]1c(Cl)cccc1Cc1ccccc1Cl.
What is the InChIKey of 2-chloro-6-[(2-chlorophenyl)methyl]-1-oxidopyridin-1-ium?
The InChIKey is BHIFGPYLMDXXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2NO/c13-11-6-2-1-4-9(11)8-10-5-3-7-12(14)15(10)16/h1-7H,8H2.
What are the key properties of 2-chloro-6-[(2-chlorophenyl)methyl]-1-oxidopyridin-1-ium?
2-chloro-6-[(2-chlorophenyl)methyl]-1-oxidopyridin-1-ium has a molecular weight of 254.12 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(2-chlorophenyl)methyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 134105894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).