ethyl 5-amino-6-bromopyridine-2-carboxylate

C8H9BrN2O2 — CID 126992473

IUPACethyl 5-amino-6-bromopyridine-2-carboxylate
SMILESCCOC(=O)c1ccc(N)c(Br)n1
InChIInChI=1S/C8H9BrN2O2/c1-2-13-8(12)6-4-3-5(10)7(9)11-6/h3-4H,2,10H2,1H3
InChIKeyGMFNFNQPUQHWDB-UHFFFAOYSA-N
MW245.08 g/mol
LogP1.60
Rot. Bonds2

About ethyl 5-amino-6-bromopyridine-2-carboxylate

ethyl 5-amino-6-bromopyridine-2-carboxylate (PubChem CID 126992473) has the molecular formula C8H9BrN2O2 and a molecular weight of 245.08 g/mol. Its IUPAC name is ethyl 5-amino-6-bromopyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-6-bromopyridine-2-carboxylate
PubChem CID126992473
Molecular FormulaC8H9BrN2O2
Molecular Weight245.08 g/mol
Exact Mass243.98
IUPAC Nameethyl 5-amino-6-bromopyridine-2-carboxylate
SMILESCCOC(=O)c1ccc(N)c(Br)n1
InChIInChI=1S/C8H9BrN2O2/c1-2-13-8(12)6-4-3-5(10)7(9)11-6/h3-4H,2,10H2,1H3
InChIKeyGMFNFNQPUQHWDB-UHFFFAOYSA-N
XLogP1.60
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.08
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-6-bromopyridine-2-carboxylate?
The IUPAC name of ethyl 5-amino-6-bromopyridine-2-carboxylate (CID 126992473) is ethyl 5-amino-6-bromopyridine-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-6-bromopyridine-2-carboxylate?
The canonical SMILES for ethyl 5-amino-6-bromopyridine-2-carboxylate is CCOC(=O)c1ccc(N)c(Br)n1.
What is the InChIKey of ethyl 5-amino-6-bromopyridine-2-carboxylate?
The InChIKey is GMFNFNQPUQHWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O2/c1-2-13-8(12)6-4-3-5(10)7(9)11-6/h3-4H,2,10H2,1H3.
What are the key properties of ethyl 5-amino-6-bromopyridine-2-carboxylate?
ethyl 5-amino-6-bromopyridine-2-carboxylate has a molecular weight of 245.08 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-6-bromopyridine-2-carboxylate is sourced from PubChem (CID 126992473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).