ethyl 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxylate;hydroiodide

C10H14IN2O3+ — CID 126957622

IUPACethyl 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxylate;hydroiodide
SMILESCCOC(=O)c1ccc[n+](CC(N)=O)c1.I
InChIInChI=1S/C10H12N2O3.HI/c1-2-15-10(14)8-4-3-5-12(6-8)7-9(11)13;/h3-6H,2,7H2,1H3,(H-,11,13);1H/p+1
InChIKeyXZFUXKTVBXSQCM-UHFFFAOYSA-O
MW337.14 g/mol
LogP0.25
Rot. Bonds4

About ethyl 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxylate;hydroiodide

ethyl 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxylate;hydroiodide (PubChem CID 126957622) has the molecular formula C10H14IN2O3+ and a molecular weight of 337.14 g/mol. Its IUPAC name is ethyl 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxylate;hydroiodide
PubChem CID126957622
Molecular FormulaC10H14IN2O3+
Molecular Weight337.14 g/mol
Exact Mass337.00
IUPAC Nameethyl 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxylate;hydroiodide
SMILESCCOC(=O)c1ccc[n+](CC(N)=O)c1.I
InChIInChI=1S/C10H12N2O3.HI/c1-2-15-10(14)8-4-3-5-12(6-8)7-9(11)13;/h3-6H,2,7H2,1H3,(H-,11,13);1H/p+1
InChIKeyXZFUXKTVBXSQCM-UHFFFAOYSA-O
XLogP0.25
TPSA73.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.14
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

bis(ethyl 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxylate) ditetrafluoroborate
CID 139195770
bis(ethyl 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxylate);bis(trifluoromethanesulfonate)
CID 139195771
ethyl 1-[4-(3-ethoxycarbonylpyridin-1-ium-1-yl)butyl]pyridin-1-ium-3-carboxylate diiodide
CID 18527133
ethyl 1-prop-2-ynylpyridin-1-ium-3-carboxylate
CID 3658380
ethyl 1-[[3,5-bis[(3-ethoxycarbonylpyridin-1-ium-1-yl)methyl]-2,4,6-triethylphenyl]methyl]pyridin-1-ium-3-carboxylate
CID 11650888
2-(3-acetylpyridin-1-ium-1-yl)acetamide bromide
CID 23007435
1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxamide bromide
CID 139196332
ethyl 2-(3-acetylpyridin-1-ium-1-yl)acetate bromide
CID 13320806
1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 4038589
diethyl benzene-1,3-dicarboxylate
CID 12491
CID 158970570
CID 158970570
ethyl 1-(1-oxo-1-phenylpropan-2-yl)pyridin-1-ium-3-carboxylate
CID 44723257

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxylate;hydroiodide (CID 126957622) is ethyl 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxylate;hydroiodide is CCOC(=O)c1ccc[n+](CC(N)=O)c1.I.
What is the InChIKey of ethyl 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxylate;hydroiodide?
The InChIKey is XZFUXKTVBXSQCM-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H12N2O3.HI/c1-2-15-10(14)8-4-3-5-12(6-8)7-9(11)13;/h3-6H,2,7H2,1H3,(H-,11,13);1H/p+1.
What are the key properties of ethyl 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxylate;hydroiodide?
ethyl 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxylate;hydroiodide has a molecular weight of 337.14 g/mol, XLogP of 0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxylate;hydroiodide is sourced from PubChem (CID 126957622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).