ethyl 3-(2-aminopyridin-1-ium-1-yl)-2-oxopropanoate bromide

C10H13BrN2O3 — CID 43811244

IUPACethyl 3-(2-aminopyridin-1-ium-1-yl)-2-oxopropanoate bromide
SMILESCCOC(=O)C(=O)C[n+]1ccccc1N.[Br-]
InChIInChI=1S/C10H12N2O3.BrH/c1-2-15-10(14)8(13)7-12-6-4-3-5-9(12)11;/h3-6,11H,2,7H2,1H3;1H
InChIKeyMHUJMNOUYLYTEP-UHFFFAOYSA-N
MW289.13 g/mol
LogP-3.31
Rot. Bonds4

About ethyl 3-(2-aminopyridin-1-ium-1-yl)-2-oxopropanoate bromide

ethyl 3-(2-aminopyridin-1-ium-1-yl)-2-oxopropanoate bromide (PubChem CID 43811244) has the molecular formula C10H13BrN2O3 and a molecular weight of 289.13 g/mol. Its IUPAC name is ethyl 3-(2-aminopyridin-1-ium-1-yl)-2-oxopropanoate bromide.

Molecular Properties

Compound Nameethyl 3-(2-aminopyridin-1-ium-1-yl)-2-oxopropanoate bromide
PubChem CID43811244
Molecular FormulaC10H13BrN2O3
Molecular Weight289.13 g/mol
Exact Mass288.01
IUPAC Nameethyl 3-(2-aminopyridin-1-ium-1-yl)-2-oxopropanoate bromide
SMILESCCOC(=O)C(=O)C[n+]1ccccc1N.[Br-]
InChIInChI=1S/C10H12N2O3.BrH/c1-2-15-10(14)8(13)7-12-6-4-3-5-9(12)11;/h3-6,11H,2,7H2,1H3;1H
InChIKeyMHUJMNOUYLYTEP-UHFFFAOYSA-N
XLogP-3.31
TPSA73.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 5-3.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 174791987
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1-(2-methylprop-2-enyl)pyridin-1-ium-2-amine chloride
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(3-ethoxy-2,3-dioxopropyl)-triphenylphosphanium bromide
CID 2773638
diethyl oxalate;N-phenylaniline
CID 174415380
ethyl 2-[2-(aminomethyl)phenyl]-2-oxoacetate
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ethyl 2-(2-aminophenyl)but-2-enoate
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ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl 2-[2-(difluoromethyl)phenyl]-2-oxoacetate
CID 91658528
ethyl 2-(2-amino-5-methylpyridin-1-ium-1-yl)acetate
CID 59682242
ethyl 3-(1,3-dihydroisoindol-2-yl)-2-oxopropanoate
CID 58736945
ethyl (Z)-2-amino-3-(2-methylphenyl)prop-2-enoate
CID 12904653

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-aminopyridin-1-ium-1-yl)-2-oxopropanoate bromide?
The IUPAC name of ethyl 3-(2-aminopyridin-1-ium-1-yl)-2-oxopropanoate bromide (CID 43811244) is ethyl 3-(2-aminopyridin-1-ium-1-yl)-2-oxopropanoate bromide.
What is the SMILES notation for ethyl 3-(2-aminopyridin-1-ium-1-yl)-2-oxopropanoate bromide?
The canonical SMILES for ethyl 3-(2-aminopyridin-1-ium-1-yl)-2-oxopropanoate bromide is CCOC(=O)C(=O)C[n+]1ccccc1N.[Br-].
What is the InChIKey of ethyl 3-(2-aminopyridin-1-ium-1-yl)-2-oxopropanoate bromide?
The InChIKey is MHUJMNOUYLYTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3.BrH/c1-2-15-10(14)8(13)7-12-6-4-3-5-9(12)11;/h3-6,11H,2,7H2,1H3;1H.
What are the key properties of ethyl 3-(2-aminopyridin-1-ium-1-yl)-2-oxopropanoate bromide?
ethyl 3-(2-aminopyridin-1-ium-1-yl)-2-oxopropanoate bromide has a molecular weight of 289.13 g/mol, XLogP of -3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-aminopyridin-1-ium-1-yl)-2-oxopropanoate bromide is sourced from PubChem (CID 43811244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).