2-methoxy-1-phenylpyridin-1-ium chloride

C12H12ClNO — CID 22670942

IUPAC2-methoxy-1-phenylpyridin-1-ium chloride
SMILESCOc1cccc[n+]1-c1ccccc1.[Cl-]
InChIInChI=1S/C12H12NO.ClH/c1-14-12-9-5-6-10-13(12)11-7-3-2-4-8-11;/h2-10H,1H3;1H/q+1;/p-1
InChIKeyGXKNKXNWNANYQD-UHFFFAOYSA-M
MW221.69 g/mol
LogP-1.02
Rot. Bonds2

About 2-methoxy-1-phenylpyridin-1-ium chloride

2-methoxy-1-phenylpyridin-1-ium chloride (PubChem CID 22670942) has the molecular formula C12H12ClNO and a molecular weight of 221.69 g/mol. Its IUPAC name is 2-methoxy-1-phenylpyridin-1-ium chloride.

Molecular Properties

Compound Name2-methoxy-1-phenylpyridin-1-ium chloride
PubChem CID22670942
Molecular FormulaC12H12ClNO
Molecular Weight221.69 g/mol
Exact Mass221.06
IUPAC Name2-methoxy-1-phenylpyridin-1-ium chloride
SMILESCOc1cccc[n+]1-c1ccccc1.[Cl-]
InChIInChI=1S/C12H12NO.ClH/c1-14-12-9-5-6-10-13(12)11-7-3-2-4-8-11;/h2-10H,1H3;1H/q+1;/p-1
InChIKeyGXKNKXNWNANYQD-UHFFFAOYSA-M
XLogP-1.02
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 5-1.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-1-phenylpyridin-1-ium
CID 22670943
mercury(2+);2-methoxy-1-oxidopyridin-1-ium;dichloride
CID 172885243
1-phenylpyridin-1-ium-2-amine chloride
CID 175242884
iron;2-methoxy-1-oxidopyridin-1-ium
CID 175100499
7-methoxy-3-phenyl-1H-benzimidazol-3-ium chloride
CID 10659035
2-methoxy-1-propylpyridin-1-ium
CID 175412660
3-methyl-1-phenylpyridin-1-ium-2-amine
CID 174842540
1,2,3-triphenylpyridin-1-ium chloride
CID 68518821
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(2-methoxypyridin-1-ium-1-yl)phenoxy]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 67911998
6,7-dimethoxy-3-methyl-2-phenylisoquinolin-2-ium
CID 12867730
1-(4-methoxyphenyl)pyridin-1-ium;dihydrochloride
CID 175485719
2-methoxycyclohepta[b]pyrrol-1-ium-1-amine
CID 10499655

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-phenylpyridin-1-ium chloride?
The IUPAC name of 2-methoxy-1-phenylpyridin-1-ium chloride (CID 22670942) is 2-methoxy-1-phenylpyridin-1-ium chloride.
What is the SMILES notation for 2-methoxy-1-phenylpyridin-1-ium chloride?
The canonical SMILES for 2-methoxy-1-phenylpyridin-1-ium chloride is COc1cccc[n+]1-c1ccccc1.[Cl-].
What is the InChIKey of 2-methoxy-1-phenylpyridin-1-ium chloride?
The InChIKey is GXKNKXNWNANYQD-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H12NO.ClH/c1-14-12-9-5-6-10-13(12)11-7-3-2-4-8-11;/h2-10H,1H3;1H/q+1;/p-1.
What are the key properties of 2-methoxy-1-phenylpyridin-1-ium chloride?
2-methoxy-1-phenylpyridin-1-ium chloride has a molecular weight of 221.69 g/mol, XLogP of -1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-phenylpyridin-1-ium chloride is sourced from PubChem (CID 22670942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).