ethyl 2-(2-amino-3-methylpyridin-1-ium-1-yl)acetate bromide

C10H15BrN2O2 — CID 86745771

IUPACethyl 2-(2-amino-3-methylpyridin-1-ium-1-yl)acetate bromide
SMILESCCOC(=O)C[n+]1cccc(C)c1N.[Br-]
InChIInChI=1S/C10H14N2O2.BrH/c1-3-14-9(13)7-12-6-4-5-8(2)10(12)11;/h4-6,11H,3,7H2,1-2H3;1H
InChIKeyHNJYYBPKVJOVKT-UHFFFAOYSA-N
MW275.15 g/mol
LogP-2.57
Rot. Bonds3

About ethyl 2-(2-amino-3-methylpyridin-1-ium-1-yl)acetate bromide

ethyl 2-(2-amino-3-methylpyridin-1-ium-1-yl)acetate bromide (PubChem CID 86745771) has the molecular formula C10H15BrN2O2 and a molecular weight of 275.15 g/mol. Its IUPAC name is ethyl 2-(2-amino-3-methylpyridin-1-ium-1-yl)acetate bromide.

Molecular Properties

Compound Nameethyl 2-(2-amino-3-methylpyridin-1-ium-1-yl)acetate bromide
PubChem CID86745771
Molecular FormulaC10H15BrN2O2
Molecular Weight275.15 g/mol
Exact Mass274.03
IUPAC Nameethyl 2-(2-amino-3-methylpyridin-1-ium-1-yl)acetate bromide
SMILESCCOC(=O)C[n+]1cccc(C)c1N.[Br-]
InChIInChI=1S/C10H14N2O2.BrH/c1-3-14-9(13)7-12-6-4-5-8(2)10(12)11;/h4-6,11H,3,7H2,1-2H3;1H
InChIKeyHNJYYBPKVJOVKT-UHFFFAOYSA-N
XLogP-2.57
TPSA56.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.15
LogP ≤ 5-2.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-amino-3-methylpyridin-1-ium-1-yl)acetate bromide?
The IUPAC name of ethyl 2-(2-amino-3-methylpyridin-1-ium-1-yl)acetate bromide (CID 86745771) is ethyl 2-(2-amino-3-methylpyridin-1-ium-1-yl)acetate bromide.
What is the SMILES notation for ethyl 2-(2-amino-3-methylpyridin-1-ium-1-yl)acetate bromide?
The canonical SMILES for ethyl 2-(2-amino-3-methylpyridin-1-ium-1-yl)acetate bromide is CCOC(=O)C[n+]1cccc(C)c1N.[Br-].
What is the InChIKey of ethyl 2-(2-amino-3-methylpyridin-1-ium-1-yl)acetate bromide?
The InChIKey is HNJYYBPKVJOVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2.BrH/c1-3-14-9(13)7-12-6-4-5-8(2)10(12)11;/h4-6,11H,3,7H2,1-2H3;1H.
What are the key properties of ethyl 2-(2-amino-3-methylpyridin-1-ium-1-yl)acetate bromide?
ethyl 2-(2-amino-3-methylpyridin-1-ium-1-yl)acetate bromide has a molecular weight of 275.15 g/mol, XLogP of -2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-amino-3-methylpyridin-1-ium-1-yl)acetate bromide is sourced from PubChem (CID 86745771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).