ethyl 5-bromo-3-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate

C9H8BrF2NO3 — CID 134678187

IUPACethyl 5-bromo-3-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate
SMILESCCOC(=O)c1c(Br)c[nH]c(=O)c1C(F)F
InChIInChI=1S/C9H8BrF2NO3/c1-2-16-9(15)5-4(10)3-13-8(14)6(5)7(11)12/h3,7H,2H2,1H3,(H,13,14)
InChIKeyAIRYEQQKCQACKX-UHFFFAOYSA-N
MW296.07 g/mol
LogP2.25
Rot. Bonds3

About ethyl 5-bromo-3-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate

ethyl 5-bromo-3-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate (PubChem CID 134678187) has the molecular formula C9H8BrF2NO3 and a molecular weight of 296.07 g/mol. Its IUPAC name is ethyl 5-bromo-3-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-3-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate
PubChem CID134678187
Molecular FormulaC9H8BrF2NO3
Molecular Weight296.07 g/mol
Exact Mass294.97
IUPAC Nameethyl 5-bromo-3-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate
SMILESCCOC(=O)c1c(Br)c[nH]c(=O)c1C(F)F
InChIInChI=1S/C9H8BrF2NO3/c1-2-16-9(15)5-4(10)3-13-8(14)6(5)7(11)12/h3,7H,2H2,1H3,(H,13,14)
InChIKeyAIRYEQQKCQACKX-UHFFFAOYSA-N
XLogP2.25
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.07
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-3-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate?
The IUPAC name of ethyl 5-bromo-3-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate (CID 134678187) is ethyl 5-bromo-3-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate.
What is the SMILES notation for ethyl 5-bromo-3-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate?
The canonical SMILES for ethyl 5-bromo-3-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate is CCOC(=O)c1c(Br)c[nH]c(=O)c1C(F)F.
What is the InChIKey of ethyl 5-bromo-3-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate?
The InChIKey is AIRYEQQKCQACKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF2NO3/c1-2-16-9(15)5-4(10)3-13-8(14)6(5)7(11)12/h3,7H,2H2,1H3,(H,13,14).
What are the key properties of ethyl 5-bromo-3-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate?
ethyl 5-bromo-3-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate has a molecular weight of 296.07 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-3-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate is sourced from PubChem (CID 134678187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).