1-methylpyridin-1-ium phenoxide

C12H13NO — CID 22123483

IUPAC1-methylpyridin-1-ium phenoxide
SMILESC[n+]1ccccc1.[O-]c1ccccc1
InChIInChI=1S/C6H8N.C6H6O/c1-7-5-3-2-4-6-7;7-6-4-2-1-3-5-6/h2-6H,1H3;1-5,7H/q+1;/p-1
InChIKeyLJGJUJUCRKQQSA-UHFFFAOYSA-M
MW187.24 g/mol
LogP1.27
Rot. Bonds

About 1-methylpyridin-1-ium phenoxide

1-methylpyridin-1-ium phenoxide (PubChem CID 22123483) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 1-methylpyridin-1-ium phenoxide.

Molecular Properties

Compound Name1-methylpyridin-1-ium phenoxide
PubChem CID22123483
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name1-methylpyridin-1-ium phenoxide
SMILESC[n+]1ccccc1.[O-]c1ccccc1
InChIInChI=1S/C6H8N.C6H6O/c1-7-5-3-2-4-6-7;7-6-4-2-1-3-5-6/h2-6H,1H3;1-5,7H/q+1;/p-1
InChIKeyLJGJUJUCRKQQSA-UHFFFAOYSA-M
XLogP1.27
TPSA26.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.27
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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Frequently Asked Questions

What is the IUPAC name of 1-methylpyridin-1-ium phenoxide?
The IUPAC name of 1-methylpyridin-1-ium phenoxide (CID 22123483) is 1-methylpyridin-1-ium phenoxide.
What is the SMILES notation for 1-methylpyridin-1-ium phenoxide?
The canonical SMILES for 1-methylpyridin-1-ium phenoxide is C[n+]1ccccc1.[O-]c1ccccc1.
What is the InChIKey of 1-methylpyridin-1-ium phenoxide?
The InChIKey is LJGJUJUCRKQQSA-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H8N.C6H6O/c1-7-5-3-2-4-6-7;7-6-4-2-1-3-5-6/h2-6H,1H3;1-5,7H/q+1;/p-1.
What are the key properties of 1-methylpyridin-1-ium phenoxide?
1-methylpyridin-1-ium phenoxide has a molecular weight of 187.24 g/mol, XLogP of 1.27, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpyridin-1-ium phenoxide is sourced from PubChem (CID 22123483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).