ethyl 6-(6-bromo-2-pyridinyl)pyridine-2-carboxylate

C13H11BrN2O2 — CID 10892158

IUPACethyl 6-(6-bromo-2-pyridinyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(-c2cccc(Br)n2)n1
InChIInChI=1S/C13H11BrN2O2/c1-2-18-13(17)11-7-3-5-9(15-11)10-6-4-8-12(14)16-10/h3-8H,2H2,1H3
InChIKeyYQBBMDSOQVEYBH-UHFFFAOYSA-N
MW307.15 g/mol
LogP3.08
Rot. Bonds3

About ethyl 6-(6-bromo-2-pyridinyl)pyridine-2-carboxylate

ethyl 6-(6-bromo-2-pyridinyl)pyridine-2-carboxylate (PubChem CID 10892158) has the molecular formula C13H11BrN2O2 and a molecular weight of 307.15 g/mol. Its IUPAC name is ethyl 6-(6-bromo-2-pyridinyl)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(6-bromo-2-pyridinyl)pyridine-2-carboxylate
PubChem CID10892158
Molecular FormulaC13H11BrN2O2
Molecular Weight307.15 g/mol
Exact Mass306.00
IUPAC Nameethyl 6-(6-bromo-2-pyridinyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(-c2cccc(Br)n2)n1
InChIInChI=1S/C13H11BrN2O2/c1-2-18-13(17)11-7-3-5-9(15-11)10-6-4-8-12(14)16-10/h3-8H,2H2,1H3
InChIKeyYQBBMDSOQVEYBH-UHFFFAOYSA-N
XLogP3.08
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.15
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-bromopyridine-2-carboxylate
CID 2758810
(6-bromo-2-pyridinyl)methanol;ethyl 6-bromopyridine-2-carboxylate
CID 162039254
ethyl 6-[4-[4-[4-[2,6-bis(6-ethoxycarbonyl-2-pyridinyl)-4-pyridinyl]phenyl]phenyl]-6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]pyridine-2-carboxylate
CID 177391937
ethane;ethyl 6-(2-bromocyclopenten-1-yl)pyridine-2-carboxylate
CID 143033870
ethyl 3-amino-5-(6-bromo-2-pyridinyl)-1H-pyrazole-4-carboxylate
CID 88691666
ethyl 3-(6-bromo-2-pyridinyl)-5-chloro-1H-pyrazole-4-carboxylate
CID 23055492
ethyl 6-(3-amino-5-methylphenyl)pyridine-2-carboxylate
CID 137423081
ethyl 3,6-dibromopyridine-2-carboxylate
CID 46311333
ethyl 6-bromo-5-hydroxypyridine-2-carboxylate
CID 117272848
2-O-ethyl 6-O-tridecyl pyridine-2,6-dicarboxylate
CID 91732217
ethyl 6-bromo-5-chloropyridine-2-carboxylate
CID 46311447
ethyl 4-(6-bromopyridine-2-carbonyl)piperazine-1-carboxylate
CID 103874999

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(6-bromo-2-pyridinyl)pyridine-2-carboxylate?
The IUPAC name of ethyl 6-(6-bromo-2-pyridinyl)pyridine-2-carboxylate (CID 10892158) is ethyl 6-(6-bromo-2-pyridinyl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-(6-bromo-2-pyridinyl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-(6-bromo-2-pyridinyl)pyridine-2-carboxylate is CCOC(=O)c1cccc(-c2cccc(Br)n2)n1.
What is the InChIKey of ethyl 6-(6-bromo-2-pyridinyl)pyridine-2-carboxylate?
The InChIKey is YQBBMDSOQVEYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O2/c1-2-18-13(17)11-7-3-5-9(15-11)10-6-4-8-12(14)16-10/h3-8H,2H2,1H3.
What are the key properties of ethyl 6-(6-bromo-2-pyridinyl)pyridine-2-carboxylate?
ethyl 6-(6-bromo-2-pyridinyl)pyridine-2-carboxylate has a molecular weight of 307.15 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(6-bromo-2-pyridinyl)pyridine-2-carboxylate is sourced from PubChem (CID 10892158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).