ethyl 5-bromopyridine-2-carboxylate

C8H8BrNO2 — CID 12686158

IUPACethyl 5-bromopyridine-2-carboxylate
SMILESCCOC(=O)c1ccc(Br)cn1
InChIInChI=1S/C8H8BrNO2/c1-2-12-8(11)7-4-3-6(9)5-10-7/h3-5H,2H2,1H3
InChIKeyMVJPVDSRSXLJNQ-UHFFFAOYSA-N
MW230.06 g/mol
LogP2.02
Rot. Bonds2

About ethyl 5-bromopyridine-2-carboxylate

ethyl 5-bromopyridine-2-carboxylate (PubChem CID 12686158) has the molecular formula C8H8BrNO2 and a molecular weight of 230.06 g/mol. Its IUPAC name is ethyl 5-bromopyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromopyridine-2-carboxylate
PubChem CID12686158
Molecular FormulaC8H8BrNO2
Molecular Weight230.06 g/mol
Exact Mass228.97
IUPAC Nameethyl 5-bromopyridine-2-carboxylate
SMILESCCOC(=O)c1ccc(Br)cn1
InChIInChI=1S/C8H8BrNO2/c1-2-12-8(11)7-4-3-6(9)5-10-7/h3-5H,2H2,1H3
InChIKeyMVJPVDSRSXLJNQ-UHFFFAOYSA-N
XLogP2.02
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.06
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromopyridine-2-carboxylate?
The IUPAC name of ethyl 5-bromopyridine-2-carboxylate (CID 12686158) is ethyl 5-bromopyridine-2-carboxylate.
What is the SMILES notation for ethyl 5-bromopyridine-2-carboxylate?
The canonical SMILES for ethyl 5-bromopyridine-2-carboxylate is CCOC(=O)c1ccc(Br)cn1.
What is the InChIKey of ethyl 5-bromopyridine-2-carboxylate?
The InChIKey is MVJPVDSRSXLJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO2/c1-2-12-8(11)7-4-3-6(9)5-10-7/h3-5H,2H2,1H3.
What are the key properties of ethyl 5-bromopyridine-2-carboxylate?
ethyl 5-bromopyridine-2-carboxylate has a molecular weight of 230.06 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromopyridine-2-carboxylate is sourced from PubChem (CID 12686158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).