ethyl 4-bromo-5-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylate

C9H8BrF2NO3 — CID 134684512

IUPACethyl 4-bromo-5-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(Br)c(C(F)F)c(=O)[nH]1
InChIInChI=1S/C9H8BrF2NO3/c1-2-16-9(15)5-3-4(10)6(7(11)12)8(14)13-5/h3,7H,2H2,1H3,(H,13,14)
InChIKeyOOVVZQSKHUUPFI-UHFFFAOYSA-N
MW296.07 g/mol
LogP2.25
Rot. Bonds3

About ethyl 4-bromo-5-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylate

ethyl 4-bromo-5-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylate (PubChem CID 134684512) has the molecular formula C9H8BrF2NO3 and a molecular weight of 296.07 g/mol. Its IUPAC name is ethyl 4-bromo-5-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromo-5-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylate
PubChem CID134684512
Molecular FormulaC9H8BrF2NO3
Molecular Weight296.07 g/mol
Exact Mass294.97
IUPAC Nameethyl 4-bromo-5-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(Br)c(C(F)F)c(=O)[nH]1
InChIInChI=1S/C9H8BrF2NO3/c1-2-16-9(15)5-3-4(10)6(7(11)12)8(14)13-5/h3,7H,2H2,1H3,(H,13,14)
InChIKeyOOVVZQSKHUUPFI-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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Related Compounds

ethyl 3-(difluoromethyl)-6-methyl-2-oxo-1H-pyridine-4-carboxylate
CID 133103413
ethyl 6-amino-4-bromo-5-(difluoromethyl)pyridine-2-carboxylate
CID 134658929
ethyl 6-(difluoromethyl)-5-nitro-4-oxo-1H-pyridine-2-carboxylate
CID 133103099
ethyl 2-[3-(difluoromethyl)-6-methyl-2-oxo-1H-pyridin-4-yl]acetate
CID 133103021
ethyl 5-(difluoromethyl)-2-nitro-6-oxo-1H-pyridine-3-carboxylate
CID 133103109
ethyl 3-methyl-2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 130005141
ethyl 4-(difluoromethyl)-6-fluoro-2-oxo-1H-pyridine-3-carboxylate
CID 133106060
ethyl 3-(difluoromethyl)-6-oxo-4-(trifluoromethyl)-1H-pyridine-2-carboxylate
CID 133102469
ethyl 5-methyl-1-oxo-2H-isoquinoline-3-carboxylate
CID 165441491
ethyl 6-(difluoromethyl)-3-hydroxy-2-oxo-1H-pyridine-4-carboxylate
CID 133093299
ethyl 5-amino-4-(difluoromethyl)-2-oxo-1H-pyridine-3-carboxylate
CID 133093393
ethyl 3-bromo-4H-furo[3,2-b]pyrrole-5-carboxylate
CID 59648581

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-5-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylate?
The IUPAC name of ethyl 4-bromo-5-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylate (CID 134684512) is ethyl 4-bromo-5-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylate.
What is the SMILES notation for ethyl 4-bromo-5-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylate?
The canonical SMILES for ethyl 4-bromo-5-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylate is CCOC(=O)c1cc(Br)c(C(F)F)c(=O)[nH]1.
What is the InChIKey of ethyl 4-bromo-5-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylate?
The InChIKey is OOVVZQSKHUUPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF2NO3/c1-2-16-9(15)5-3-4(10)6(7(11)12)8(14)13-5/h3,7H,2H2,1H3,(H,13,14).
What are the key properties of ethyl 4-bromo-5-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylate?
ethyl 4-bromo-5-(difluoromethyl)-6-oxo-1H-pyridine-2-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 4-bromo-5-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylate is sourced from PubChem (CID 134684512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).