ethyl 2-(2-amino-5-bromopyridin-1-ium-1-yl)acetate

C9H12BrN2O2+ — CID 4560212

IUPACethyl 2-(2-amino-5-bromopyridin-1-ium-1-yl)acetate
SMILESCCOC(=O)C[n+]1cc(Br)ccc1N
InChIInChI=1S/C9H11BrN2O2/c1-2-14-9(13)6-12-5-7(10)3-4-8(12)11/h3-5,11H,2,6H2,1H3/p+1
InChIKeyBSLSIMNTIGXSDL-UHFFFAOYSA-O
MW260.11 g/mol
LogP0.88
Rot. Bonds3

About ethyl 2-(2-amino-5-bromopyridin-1-ium-1-yl)acetate

ethyl 2-(2-amino-5-bromopyridin-1-ium-1-yl)acetate (PubChem CID 4560212) has the molecular formula C9H12BrN2O2+ and a molecular weight of 260.11 g/mol. Its IUPAC name is ethyl 2-(2-amino-5-bromopyridin-1-ium-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-amino-5-bromopyridin-1-ium-1-yl)acetate
PubChem CID4560212
Molecular FormulaC9H12BrN2O2+
Molecular Weight260.11 g/mol
Exact Mass259.01
IUPAC Nameethyl 2-(2-amino-5-bromopyridin-1-ium-1-yl)acetate
SMILESCCOC(=O)C[n+]1cc(Br)ccc1N
InChIInChI=1S/C9H11BrN2O2/c1-2-14-9(13)6-12-5-7(10)3-4-8(12)11/h3-5,11H,2,6H2,1H3/p+1
InChIKeyBSLSIMNTIGXSDL-UHFFFAOYSA-O
XLogP0.88
TPSA56.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.11
LogP ≤ 50.88
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-5-bromopyridin-1-ium-1-yl)acetate?
The IUPAC name of ethyl 2-(2-amino-5-bromopyridin-1-ium-1-yl)acetate (CID 4560212) is ethyl 2-(2-amino-5-bromopyridin-1-ium-1-yl)acetate.
What is the SMILES notation for ethyl 2-(2-amino-5-bromopyridin-1-ium-1-yl)acetate?
The canonical SMILES for ethyl 2-(2-amino-5-bromopyridin-1-ium-1-yl)acetate is CCOC(=O)C[n+]1cc(Br)ccc1N.
What is the InChIKey of ethyl 2-(2-amino-5-bromopyridin-1-ium-1-yl)acetate?
The InChIKey is BSLSIMNTIGXSDL-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H11BrN2O2/c1-2-14-9(13)6-12-5-7(10)3-4-8(12)11/h3-5,11H,2,6H2,1H3/p+1.
What are the key properties of ethyl 2-(2-amino-5-bromopyridin-1-ium-1-yl)acetate?
ethyl 2-(2-amino-5-bromopyridin-1-ium-1-yl)acetate has a molecular weight of 260.11 g/mol, XLogP of 0.88, 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-5-bromopyridin-1-ium-1-yl)acetate is sourced from PubChem (CID 4560212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).