ethyl 2-bromo-6-oxo-1H-pyridine-4-carboxylate

C8H8BrNO3 — CID 131188084

IUPACethyl 2-bromo-6-oxo-1H-pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(Br)[nH]c(=O)c1
InChIInChI=1S/C8H8BrNO3/c1-2-13-8(12)5-3-6(9)10-7(11)4-5/h3-4H,2H2,1H3,(H,10,11)
InChIKeyGCUXGTHADOHRMG-UHFFFAOYSA-N
MW246.06 g/mol
LogP1.31
Rot. Bonds2

About ethyl 2-bromo-6-oxo-1H-pyridine-4-carboxylate

ethyl 2-bromo-6-oxo-1H-pyridine-4-carboxylate (PubChem CID 131188084) has the molecular formula C8H8BrNO3 and a molecular weight of 246.06 g/mol. Its IUPAC name is ethyl 2-bromo-6-oxo-1H-pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-bromo-6-oxo-1H-pyridine-4-carboxylate
PubChem CID131188084
Molecular FormulaC8H8BrNO3
Molecular Weight246.06 g/mol
Exact Mass244.97
IUPAC Nameethyl 2-bromo-6-oxo-1H-pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(Br)[nH]c(=O)c1
InChIInChI=1S/C8H8BrNO3/c1-2-13-8(12)5-3-6(9)10-7(11)4-5/h3-4H,2H2,1H3,(H,10,11)
InChIKeyGCUXGTHADOHRMG-UHFFFAOYSA-N
XLogP1.31
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.06
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-bromo-3,5-dihydroxybenzoate
CID 57419684
ethyl 3-bromo-5-hydroxybenzoate
CID 11708561
ethyl 4-methyl-2-oxo-1H-quinoline-6-carboxylate
CID 7453721
ethyl 3-bromo-4,5-dihydroxybenzoate
CID 118096682
ethyl 4-bromo-3-methyl-5-propoxybenzoate
CID 134593928
ethyl 2-oxo-1H-quinoline-7-carboxylate
CID 15091487
ethyl 3-bromo-5-[2-(3-bromo-5-ethoxycarbonylphenoxy)ethoxy]benzoate
CID 171595459
ethyl 3-bromo-5-iodo-4-methylbenzoate
CID 79884560
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
ethyl 3,4,5-trichlorobenzoate
CID 14692896
ethyl 4-amino-3,5-dihydroxybenzoate
CID 130058658

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-6-oxo-1H-pyridine-4-carboxylate?
The IUPAC name of ethyl 2-bromo-6-oxo-1H-pyridine-4-carboxylate (CID 131188084) is ethyl 2-bromo-6-oxo-1H-pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-bromo-6-oxo-1H-pyridine-4-carboxylate?
The canonical SMILES for ethyl 2-bromo-6-oxo-1H-pyridine-4-carboxylate is CCOC(=O)c1cc(Br)[nH]c(=O)c1.
What is the InChIKey of ethyl 2-bromo-6-oxo-1H-pyridine-4-carboxylate?
The InChIKey is GCUXGTHADOHRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO3/c1-2-13-8(12)5-3-6(9)10-7(11)4-5/h3-4H,2H2,1H3,(H,10,11).
What are the key properties of ethyl 2-bromo-6-oxo-1H-pyridine-4-carboxylate?
ethyl 2-bromo-6-oxo-1H-pyridine-4-carboxylate has a molecular weight of 246.06 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-6-oxo-1H-pyridine-4-carboxylate is sourced from PubChem (CID 131188084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).