ethyl 1-methylpyridin-1-ium-4-carboxylate;hydroiodide

C9H13INO2+ — CID 126957218

IUPACethyl 1-methylpyridin-1-ium-4-carboxylate;hydroiodide
SMILESCCOC(=O)c1cc[n+](C)cc1.I
InChIInChI=1S/C9H12NO2.HI/c1-3-12-9(11)8-4-6-10(2)7-5-8;/h4-7H,3H2,1-2H3;1H/q+1;
InChIKeySFWONOUKADVLTA-UHFFFAOYSA-N
MW294.11 g/mol
LogP1.31
Rot. Bonds2

About ethyl 1-methylpyridin-1-ium-4-carboxylate;hydroiodide

ethyl 1-methylpyridin-1-ium-4-carboxylate;hydroiodide (PubChem CID 126957218) has the molecular formula C9H13INO2+ and a molecular weight of 294.11 g/mol. Its IUPAC name is ethyl 1-methylpyridin-1-ium-4-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-methylpyridin-1-ium-4-carboxylate;hydroiodide
PubChem CID126957218
Molecular FormulaC9H13INO2+
Molecular Weight294.11 g/mol
Exact Mass294.00
IUPAC Nameethyl 1-methylpyridin-1-ium-4-carboxylate;hydroiodide
SMILESCCOC(=O)c1cc[n+](C)cc1.I
InChIInChI=1S/C9H12NO2.HI/c1-3-12-9(11)8-4-6-10(2)7-5-8;/h4-7H,3H2,1-2H3;1H/q+1;
InChIKeySFWONOUKADVLTA-UHFFFAOYSA-N
XLogP1.31
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.11
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-aminobenzoate
CID 2337
ethyl 1-trimethylsilylpyridin-1-ium-4-carboxylate;hydrochloride
CID 126957330
(4-ethoxycarbonylphenyl)-λ2-stannane
CID 173440121
ethyl 1-difluoroboranylpyridin-1-ium-4-carboxylate fluoride
CID 158323908
butane;ethyl 4-aminobenzoate
CID 67389405
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
[amino-(4-ethoxycarbonylphenyl)methylidene]azanium chloride
CID 67790291
pentachloro-(4-ethoxycarbonylpyridin-1-ium-1-yl)oxyantimony(1-)
CID 134096240

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methylpyridin-1-ium-4-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-methylpyridin-1-ium-4-carboxylate;hydroiodide (CID 126957218) is ethyl 1-methylpyridin-1-ium-4-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-methylpyridin-1-ium-4-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-methylpyridin-1-ium-4-carboxylate;hydroiodide is CCOC(=O)c1cc[n+](C)cc1.I.
What is the InChIKey of ethyl 1-methylpyridin-1-ium-4-carboxylate;hydroiodide?
The InChIKey is SFWONOUKADVLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12NO2.HI/c1-3-12-9(11)8-4-6-10(2)7-5-8;/h4-7H,3H2,1-2H3;1H/q+1;.
What are the key properties of ethyl 1-methylpyridin-1-ium-4-carboxylate;hydroiodide?
ethyl 1-methylpyridin-1-ium-4-carboxylate;hydroiodide has a molecular weight of 294.11 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methylpyridin-1-ium-4-carboxylate;hydroiodide is sourced from PubChem (CID 126957218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).