5-[(4-methylphenyl)methyl]pyridin-1-ium-3-ol

C13H14NO+ — CID 5078833

IUPAC5-[(4-methylphenyl)methyl]pyridin-1-ium-3-ol
SMILESCc1ccc(Cc2c[nH+]cc(O)c2)cc1
InChIInChI=1S/C13H13NO/c1-10-2-4-11(5-3-10)6-12-7-13(15)9-14-8-12/h2-5,7-9,15H,6H2,1H3/p+1
InChIKeyKYCPJLNOZCLSHX-UHFFFAOYSA-O
MW200.26 g/mol
LogP2.11
Rot. Bonds2

About 5-[(4-methylphenyl)methyl]pyridin-1-ium-3-ol

5-[(4-methylphenyl)methyl]pyridin-1-ium-3-ol (PubChem CID 5078833) has the molecular formula C13H14NO+ and a molecular weight of 200.26 g/mol. Its IUPAC name is 5-[(4-methylphenyl)methyl]pyridin-1-ium-3-ol.

Molecular Properties

Compound Name5-[(4-methylphenyl)methyl]pyridin-1-ium-3-ol
PubChem CID5078833
Molecular FormulaC13H14NO+
Molecular Weight200.26 g/mol
Exact Mass200.11
IUPAC Name5-[(4-methylphenyl)methyl]pyridin-1-ium-3-ol
SMILESCc1ccc(Cc2c[nH+]cc(O)c2)cc1
InChIInChI=1S/C13H13NO/c1-10-2-4-11(5-3-10)6-12-7-13(15)9-14-8-12/h2-5,7-9,15H,6H2,1H3/p+1
InChIKeyKYCPJLNOZCLSHX-UHFFFAOYSA-O
XLogP2.11
TPSA34.37 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylphenyl)methyl]pyridin-1-ium-3-ol?
The IUPAC name of 5-[(4-methylphenyl)methyl]pyridin-1-ium-3-ol (CID 5078833) is 5-[(4-methylphenyl)methyl]pyridin-1-ium-3-ol.
What is the SMILES notation for 5-[(4-methylphenyl)methyl]pyridin-1-ium-3-ol?
The canonical SMILES for 5-[(4-methylphenyl)methyl]pyridin-1-ium-3-ol is Cc1ccc(Cc2c[nH+]cc(O)c2)cc1.
What is the InChIKey of 5-[(4-methylphenyl)methyl]pyridin-1-ium-3-ol?
The InChIKey is KYCPJLNOZCLSHX-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H13NO/c1-10-2-4-11(5-3-10)6-12-7-13(15)9-14-8-12/h2-5,7-9,15H,6H2,1H3/p+1.
What are the key properties of 5-[(4-methylphenyl)methyl]pyridin-1-ium-3-ol?
5-[(4-methylphenyl)methyl]pyridin-1-ium-3-ol has a molecular weight of 200.26 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylphenyl)methyl]pyridin-1-ium-3-ol is sourced from PubChem (CID 5078833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).