methyl 3-[5-(1-methylpyridin-1-ium-3-yl)-1H-pyrrol-2-yl]benzoate

C18H17N2O2+ — CID 132915371

IUPACmethyl 3-[5-(1-methylpyridin-1-ium-3-yl)-1H-pyrrol-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(-c3ccc[n+](C)c3)[nH]2)c1
InChIInChI=1S/C18H17N2O2/c1-20-10-4-7-15(12-20)17-9-8-16(19-17)13-5-3-6-14(11-13)18(21)22-2/h3-12,19H,1-2H3/q+1
InChIKeyFYSGUAZEIQMPOH-UHFFFAOYSA-N
MW293.35 g/mol
LogP2.96
Rot. Bonds3

About methyl 3-[5-(1-methylpyridin-1-ium-3-yl)-1H-pyrrol-2-yl]benzoate

methyl 3-[5-(1-methylpyridin-1-ium-3-yl)-1H-pyrrol-2-yl]benzoate (PubChem CID 132915371) has the molecular formula C18H17N2O2+ and a molecular weight of 293.35 g/mol. Its IUPAC name is methyl 3-[5-(1-methylpyridin-1-ium-3-yl)-1H-pyrrol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[5-(1-methylpyridin-1-ium-3-yl)-1H-pyrrol-2-yl]benzoate
PubChem CID132915371
Molecular FormulaC18H17N2O2+
Molecular Weight293.35 g/mol
Exact Mass293.13
IUPAC Namemethyl 3-[5-(1-methylpyridin-1-ium-3-yl)-1H-pyrrol-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(-c3ccc[n+](C)c3)[nH]2)c1
InChIInChI=1S/C18H17N2O2/c1-20-10-4-7-15(12-20)17-9-8-16(19-17)13-5-3-6-14(11-13)18(21)22-2/h3-12,19H,1-2H3/q+1
InChIKeyFYSGUAZEIQMPOH-UHFFFAOYSA-N
XLogP2.96
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-methylpyridin-1-ium-3-carboxylate chloride
CID 3084022
methyl 1-methylpyridin-1-ium-3-carboxylate bromide
CID 117061302
methyl 3-(1H-indol-2-yl)benzoate
CID 44577790
methyl 3-fluorobenzoate
CID 521184
methyl 3-(1-hydroxypyridin-1-ium-2-yl)benzoate
CID 59479374
CID 70265363
CID 70265363
CID 159558349
CID 159558349
methyl 3-[2-(3-methoxycarbonylphenyl)-3,4-dimethylidenecyclobuten-1-yl]benzoate
CID 164887686
methyl 3-pyrimidin-2-ylbenzoate
CID 69487031
methyl 2-(3-fluorophenyl)-3H-benzimidazole-5-carboxylate
CID 56737080
methyl 3-fluoro-5-(6-sulfanylidene-1H-pyridin-2-yl)benzoate
CID 106522924
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(1-methylpyridin-1-ium-3-yl)-1H-pyrrol-2-yl]benzoate?
The IUPAC name of methyl 3-[5-(1-methylpyridin-1-ium-3-yl)-1H-pyrrol-2-yl]benzoate (CID 132915371) is methyl 3-[5-(1-methylpyridin-1-ium-3-yl)-1H-pyrrol-2-yl]benzoate.
What is the SMILES notation for methyl 3-[5-(1-methylpyridin-1-ium-3-yl)-1H-pyrrol-2-yl]benzoate?
The canonical SMILES for methyl 3-[5-(1-methylpyridin-1-ium-3-yl)-1H-pyrrol-2-yl]benzoate is COC(=O)c1cccc(-c2ccc(-c3ccc[n+](C)c3)[nH]2)c1.
What is the InChIKey of methyl 3-[5-(1-methylpyridin-1-ium-3-yl)-1H-pyrrol-2-yl]benzoate?
The InChIKey is FYSGUAZEIQMPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N2O2/c1-20-10-4-7-15(12-20)17-9-8-16(19-17)13-5-3-6-14(11-13)18(21)22-2/h3-12,19H,1-2H3/q+1.
What are the key properties of methyl 3-[5-(1-methylpyridin-1-ium-3-yl)-1H-pyrrol-2-yl]benzoate?
methyl 3-[5-(1-methylpyridin-1-ium-3-yl)-1H-pyrrol-2-yl]benzoate has a molecular weight of 293.35 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(1-methylpyridin-1-ium-3-yl)-1H-pyrrol-2-yl]benzoate is sourced from PubChem (CID 132915371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).