ethyl 2-bromo-6-(difluoromethyl)-5-hydroxypyridine-3-carboxylate

C9H8BrF2NO3 — CID 134684348

IUPACethyl 2-bromo-6-(difluoromethyl)-5-hydroxypyridine-3-carboxylate
SMILESCCOC(=O)c1cc(O)c(C(F)F)nc1Br
InChIInChI=1S/C9H8BrF2NO3/c1-2-16-9(15)4-3-5(14)6(8(11)12)13-7(4)10/h3,8,14H,2H2,1H3
InChIKeyJFRWXMWTJPTRHL-UHFFFAOYSA-N
MW296.07 g/mol
LogP2.66
Rot. Bonds3

About ethyl 2-bromo-6-(difluoromethyl)-5-hydroxypyridine-3-carboxylate

ethyl 2-bromo-6-(difluoromethyl)-5-hydroxypyridine-3-carboxylate (PubChem CID 134684348) has the molecular formula C9H8BrF2NO3 and a molecular weight of 296.07 g/mol. Its IUPAC name is ethyl 2-bromo-6-(difluoromethyl)-5-hydroxypyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-bromo-6-(difluoromethyl)-5-hydroxypyridine-3-carboxylate
PubChem CID134684348
Molecular FormulaC9H8BrF2NO3
Molecular Weight296.07 g/mol
Exact Mass294.97
IUPAC Nameethyl 2-bromo-6-(difluoromethyl)-5-hydroxypyridine-3-carboxylate
SMILESCCOC(=O)c1cc(O)c(C(F)F)nc1Br
InChIInChI=1S/C9H8BrF2NO3/c1-2-16-9(15)4-3-5(14)6(8(11)12)13-7(4)10/h3,8,14H,2H2,1H3
InChIKeyJFRWXMWTJPTRHL-UHFFFAOYSA-N
XLogP2.66
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.07
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-6-(difluoromethyl)-5-hydroxypyridine-3-carboxylate?
The IUPAC name of ethyl 2-bromo-6-(difluoromethyl)-5-hydroxypyridine-3-carboxylate (CID 134684348) is ethyl 2-bromo-6-(difluoromethyl)-5-hydroxypyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-bromo-6-(difluoromethyl)-5-hydroxypyridine-3-carboxylate?
The canonical SMILES for ethyl 2-bromo-6-(difluoromethyl)-5-hydroxypyridine-3-carboxylate is CCOC(=O)c1cc(O)c(C(F)F)nc1Br.
What is the InChIKey of ethyl 2-bromo-6-(difluoromethyl)-5-hydroxypyridine-3-carboxylate?
The InChIKey is JFRWXMWTJPTRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF2NO3/c1-2-16-9(15)4-3-5(14)6(8(11)12)13-7(4)10/h3,8,14H,2H2,1H3.
What are the key properties of ethyl 2-bromo-6-(difluoromethyl)-5-hydroxypyridine-3-carboxylate?
ethyl 2-bromo-6-(difluoromethyl)-5-hydroxypyridine-3-carboxylate has a molecular weight of 296.07 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-6-(difluoromethyl)-5-hydroxypyridine-3-carboxylate is sourced from PubChem (CID 134684348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).