methyl 1-ethyl-4-phenylpyridin-1-ium-3-carboxylate

C15H16NO2+ — CID 10714116

IUPACmethyl 1-ethyl-4-phenylpyridin-1-ium-3-carboxylate
SMILESCC[n+]1ccc(-c2ccccc2)c(C(=O)OC)c1
InChIInChI=1S/C15H16NO2/c1-3-16-10-9-13(12-7-5-4-6-8-12)14(11-16)15(17)18-2/h4-11H,3H2,1-2H3/q+1
InChIKeyVXNSFQZLBOCCGS-UHFFFAOYSA-N
MW242.30 g/mol
LogP2.45
Rot. Bonds3

About methyl 1-ethyl-4-phenylpyridin-1-ium-3-carboxylate

methyl 1-ethyl-4-phenylpyridin-1-ium-3-carboxylate (PubChem CID 10714116) has the molecular formula C15H16NO2+ and a molecular weight of 242.30 g/mol. Its IUPAC name is methyl 1-ethyl-4-phenylpyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-ethyl-4-phenylpyridin-1-ium-3-carboxylate
PubChem CID10714116
Molecular FormulaC15H16NO2+
Molecular Weight242.30 g/mol
Exact Mass242.12
IUPAC Namemethyl 1-ethyl-4-phenylpyridin-1-ium-3-carboxylate
SMILESCC[n+]1ccc(-c2ccccc2)c(C(=O)OC)c1
InChIInChI=1S/C15H16NO2/c1-3-16-10-9-13(12-7-5-4-6-8-12)14(11-16)15(17)18-2/h4-11H,3H2,1-2H3/q+1
InChIKeyVXNSFQZLBOCCGS-UHFFFAOYSA-N
XLogP2.45
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl 1-ethyl-4-phenylpyridin-1-ium-3-carboxylate
CID 10805512
methyl 2,5-dihydroxy-4-phenylbenzoate
CID 166444407
methyl 5-methyl-2-phenylbenzoate;5-methyl-2-phenylbenzoic acid
CID 70270036
methyl 2-[4-(phenylsulfanylmethyl)phenyl]benzoate
CID 141275398
methyl 3-(2-phenylphenyl)but-3-enoate
CID 162401170
methyl 4-oxo-5-phenyl-1H-pyridine-3-carboxylate
CID 10443789
methyl 4-amino-2-phenylbenzoate
CID 15406988
methyl 2-phenyl-4-sulfanylbenzoate
CID 54364019
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-methoxy-3,5-diphenylbenzoate
CID 142693331
methyl 2-[2-oxo-2-(2-phenylanilino)ethoxy]benzoate
CID 7763998
methyl 6-ethyl-2-oxo-5-(4-phenylphenyl)pyran-3-carboxylate
CID 102359715

Frequently Asked Questions

What is the IUPAC name of methyl 1-ethyl-4-phenylpyridin-1-ium-3-carboxylate?
The IUPAC name of methyl 1-ethyl-4-phenylpyridin-1-ium-3-carboxylate (CID 10714116) is methyl 1-ethyl-4-phenylpyridin-1-ium-3-carboxylate.
What is the SMILES notation for methyl 1-ethyl-4-phenylpyridin-1-ium-3-carboxylate?
The canonical SMILES for methyl 1-ethyl-4-phenylpyridin-1-ium-3-carboxylate is CC[n+]1ccc(-c2ccccc2)c(C(=O)OC)c1.
What is the InChIKey of methyl 1-ethyl-4-phenylpyridin-1-ium-3-carboxylate?
The InChIKey is VXNSFQZLBOCCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16NO2/c1-3-16-10-9-13(12-7-5-4-6-8-12)14(11-16)15(17)18-2/h4-11H,3H2,1-2H3/q+1.
What are the key properties of methyl 1-ethyl-4-phenylpyridin-1-ium-3-carboxylate?
methyl 1-ethyl-4-phenylpyridin-1-ium-3-carboxylate has a molecular weight of 242.30 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethyl-4-phenylpyridin-1-ium-3-carboxylate is sourced from PubChem (CID 10714116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).