3-methyl-4-(1-methylpyridin-1-ium-4-yl)phenol

C13H14NO+ — CID 11631250

IUPAC3-methyl-4-(1-methylpyridin-1-ium-4-yl)phenol
SMILESCc1cc(O)ccc1-c1cc[n+](C)cc1
InChIInChI=1S/C13H13NO/c1-10-9-12(15)3-4-13(10)11-5-7-14(2)8-6-11/h3-9H,1-2H3/p+1
InChIKeyVMHHZDODTGBEES-UHFFFAOYSA-O
MW200.26 g/mol
LogP2.19
Rot. Bonds1

About 3-methyl-4-(1-methylpyridin-1-ium-4-yl)phenol

3-methyl-4-(1-methylpyridin-1-ium-4-yl)phenol (PubChem CID 11631250) has the molecular formula C13H14NO+ and a molecular weight of 200.26 g/mol. Its IUPAC name is 3-methyl-4-(1-methylpyridin-1-ium-4-yl)phenol.

Molecular Properties

Compound Name3-methyl-4-(1-methylpyridin-1-ium-4-yl)phenol
PubChem CID11631250
Molecular FormulaC13H14NO+
Molecular Weight200.26 g/mol
Exact Mass200.11
IUPAC Name3-methyl-4-(1-methylpyridin-1-ium-4-yl)phenol
SMILESCc1cc(O)ccc1-c1cc[n+](C)cc1
InChIInChI=1S/C13H13NO/c1-10-9-12(15)3-4-13(10)11-5-7-14(2)8-6-11/h3-9H,1-2H3/p+1
InChIKeyVMHHZDODTGBEES-UHFFFAOYSA-O
XLogP2.19
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 52.19
H-Bond Donors ≤ 51
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 3-methyl-4-(1-methylpyridin-1-ium-4-yl)phenol?
The IUPAC name of 3-methyl-4-(1-methylpyridin-1-ium-4-yl)phenol (CID 11631250) is 3-methyl-4-(1-methylpyridin-1-ium-4-yl)phenol.
What is the SMILES notation for 3-methyl-4-(1-methylpyridin-1-ium-4-yl)phenol?
The canonical SMILES for 3-methyl-4-(1-methylpyridin-1-ium-4-yl)phenol is Cc1cc(O)ccc1-c1cc[n+](C)cc1.
What is the InChIKey of 3-methyl-4-(1-methylpyridin-1-ium-4-yl)phenol?
The InChIKey is VMHHZDODTGBEES-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H13NO/c1-10-9-12(15)3-4-13(10)11-5-7-14(2)8-6-11/h3-9H,1-2H3/p+1.
What are the key properties of 3-methyl-4-(1-methylpyridin-1-ium-4-yl)phenol?
3-methyl-4-(1-methylpyridin-1-ium-4-yl)phenol has a molecular weight of 200.26 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(1-methylpyridin-1-ium-4-yl)phenol is sourced from PubChem (CID 11631250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).