methyl 5-bromo-2-oxo-1-(2,2,3,3,3-pentafluoropropyl)pyridine-3-carboxylate

C10H7BrF5NO3 — CID 165416862

IUPACmethyl 5-bromo-2-oxo-1-(2,2,3,3,3-pentafluoropropyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cn(CC(F)(F)C(F)(F)F)c1=O
InChIInChI=1S/C10H7BrF5NO3/c1-20-8(19)6-2-5(11)3-17(7(6)18)4-9(12,13)10(14,15)16/h2-3H,4H2,1H3
InChIKeyLIHXXMUJJSYUPH-UHFFFAOYSA-N
MW364.06 g/mol
LogP2.60
Rot. Bonds3

About methyl 5-bromo-2-oxo-1-(2,2,3,3,3-pentafluoropropyl)pyridine-3-carboxylate

methyl 5-bromo-2-oxo-1-(2,2,3,3,3-pentafluoropropyl)pyridine-3-carboxylate (PubChem CID 165416862) has the molecular formula C10H7BrF5NO3 and a molecular weight of 364.06 g/mol. Its IUPAC name is methyl 5-bromo-2-oxo-1-(2,2,3,3,3-pentafluoropropyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2-oxo-1-(2,2,3,3,3-pentafluoropropyl)pyridine-3-carboxylate
PubChem CID165416862
Molecular FormulaC10H7BrF5NO3
Molecular Weight364.06 g/mol
Exact Mass362.95
IUPAC Namemethyl 5-bromo-2-oxo-1-(2,2,3,3,3-pentafluoropropyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cn(CC(F)(F)C(F)(F)F)c1=O
InChIInChI=1S/C10H7BrF5NO3/c1-20-8(19)6-2-5(11)3-17(7(6)18)4-9(12,13)10(14,15)16/h2-3H,4H2,1H3
InChIKeyLIHXXMUJJSYUPH-UHFFFAOYSA-N
XLogP2.60
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.06
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 5-bromo-1-butyl-2-oxopyridine-3-carboxylate
CID 165416851
methyl 1-benzyl-5-bromo-2-oxopyridine-3-carboxylate
CID 126648415
methyl 5-bromo-1-(2-methylsulfonylethyl)-2-oxopyridine-3-carboxylate
CID 59353846
methyl 5-bromo-2-oxo-1-(3-trimethylsilylprop-2-ynyl)pyridine-3-carboxylate
CID 170948677
methyl 5-bromo-1-[(4-chlorophenyl)methyl]-2-oxopyridine-3-carboxylate
CID 69345221
methyl 3-(5-bromo-3-methyl-2-oxo-1-pyridinyl)-2-hydroxy-2-methylpropanoate
CID 83131109
5-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyridin-2-one
CID 83133727
methyl 5-bromo-1-methyl-2-oxopyridine-3-carboxylate;methyl 5-bromo-2-oxo-1H-pyridine-3-carboxylate
CID 159612012
methyl 5-bromo-1-(3-methylphenyl)-2-oxopyridine-3-carboxylate
CID 165416841
5-bromo-2-oxo-1-propylpyridine-3-carboxylic acid
CID 131629778
methyl 1-(2-amino-2-oxoethyl)-4-bromopyrrole-2-carboxylate
CID 162514147
trimethyl pyrrole-1,3,4-tricarboxylate
CID 91734196

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-oxo-1-(2,2,3,3,3-pentafluoropropyl)pyridine-3-carboxylate?
The IUPAC name of methyl 5-bromo-2-oxo-1-(2,2,3,3,3-pentafluoropropyl)pyridine-3-carboxylate (CID 165416862) is methyl 5-bromo-2-oxo-1-(2,2,3,3,3-pentafluoropropyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-2-oxo-1-(2,2,3,3,3-pentafluoropropyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-2-oxo-1-(2,2,3,3,3-pentafluoropropyl)pyridine-3-carboxylate is COC(=O)c1cc(Br)cn(CC(F)(F)C(F)(F)F)c1=O.
What is the InChIKey of methyl 5-bromo-2-oxo-1-(2,2,3,3,3-pentafluoropropyl)pyridine-3-carboxylate?
The InChIKey is LIHXXMUJJSYUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF5NO3/c1-20-8(19)6-2-5(11)3-17(7(6)18)4-9(12,13)10(14,15)16/h2-3H,4H2,1H3.
What are the key properties of methyl 5-bromo-2-oxo-1-(2,2,3,3,3-pentafluoropropyl)pyridine-3-carboxylate?
methyl 5-bromo-2-oxo-1-(2,2,3,3,3-pentafluoropropyl)pyridine-3-carboxylate has a molecular weight of 364.06 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-oxo-1-(2,2,3,3,3-pentafluoropropyl)pyridine-3-carboxylate is sourced from PubChem (CID 165416862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).