methyl 6-oxo-5-(2,3,4,5,6-pentafluorophenyl)-1H-pyridine-2-carboxylate

C13H6F5NO3 — CID 133091429

IUPACmethyl 6-oxo-5-(2,3,4,5,6-pentafluorophenyl)-1H-pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(-c2c(F)c(F)c(F)c(F)c2F)c(=O)[nH]1
InChIInChI=1S/C13H6F5NO3/c1-22-13(21)5-3-2-4(12(20)19-5)6-7(14)9(16)11(18)10(17)8(6)15/h2-3H,1H3,(H,19,20)
InChIKeyHPFCQALFXGCVBN-UHFFFAOYSA-N
MW319.19 g/mol
LogP2.52
Rot. Bonds2

About methyl 6-oxo-5-(2,3,4,5,6-pentafluorophenyl)-1H-pyridine-2-carboxylate

methyl 6-oxo-5-(2,3,4,5,6-pentafluorophenyl)-1H-pyridine-2-carboxylate (PubChem CID 133091429) has the molecular formula C13H6F5NO3 and a molecular weight of 319.19 g/mol. Its IUPAC name is methyl 6-oxo-5-(2,3,4,5,6-pentafluorophenyl)-1H-pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-oxo-5-(2,3,4,5,6-pentafluorophenyl)-1H-pyridine-2-carboxylate
PubChem CID133091429
Molecular FormulaC13H6F5NO3
Molecular Weight319.19 g/mol
Exact Mass319.03
IUPAC Namemethyl 6-oxo-5-(2,3,4,5,6-pentafluorophenyl)-1H-pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(-c2c(F)c(F)c(F)c(F)c2F)c(=O)[nH]1
InChIInChI=1S/C13H6F5NO3/c1-22-13(21)5-3-2-4(12(20)19-5)6-7(14)9(16)11(18)10(17)8(6)15/h2-3H,1H3,(H,19,20)
InChIKeyHPFCQALFXGCVBN-UHFFFAOYSA-N
XLogP2.52
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze methyl 6-oxo-5-(2,3,4,5,6-pentafluorophenyl)-1H-pyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-fluoro-1H-pyrrole-2-carboxylate
CID 118498377
methyl 5-(2,4-dichlorophenyl)-6-oxo-1H-pyridine-2-carboxylate
CID 133092788
methyl 5-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylate
CID 130097203
methyl 5,6-difluoro-1-oxo-2H-isoquinoline-3-carboxylate
CID 53429425
methyl 8-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylate
CID 114517685
methyl 5-fluoro-7-methyl-1-oxo-2H-isoquinoline-3-carboxylate
CID 114517681
methyl 5-(2-methoxy-2-oxoacetyl)-1H-pyrrole-2-carboxylate
CID 44718745
methyl 5-methyl-1-oxo-2H-isoquinoline-3-carboxylate
CID 114517663
methyl 5-chlorosulfonyl-1H-pyrrole-2-carboxylate
CID 88791493
methyl 3-bromo-5-methyl-6-oxo-1H-pyridine-2-carboxylate;methyl 5-methyl-6-oxo-1H-pyridine-2-carboxylate
CID 163503250
methyl 5-(2-aminophenyl)-1H-pyrrole-2-carboxylate
CID 117222306
methyl 5-(2-bromophenyl)-1H-pyrrole-2-carboxylate
CID 117222354

Frequently Asked Questions

What is the IUPAC name of methyl 6-oxo-5-(2,3,4,5,6-pentafluorophenyl)-1H-pyridine-2-carboxylate?
The IUPAC name of methyl 6-oxo-5-(2,3,4,5,6-pentafluorophenyl)-1H-pyridine-2-carboxylate (CID 133091429) is methyl 6-oxo-5-(2,3,4,5,6-pentafluorophenyl)-1H-pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-oxo-5-(2,3,4,5,6-pentafluorophenyl)-1H-pyridine-2-carboxylate?
The canonical SMILES for methyl 6-oxo-5-(2,3,4,5,6-pentafluorophenyl)-1H-pyridine-2-carboxylate is COC(=O)c1ccc(-c2c(F)c(F)c(F)c(F)c2F)c(=O)[nH]1.
What is the InChIKey of methyl 6-oxo-5-(2,3,4,5,6-pentafluorophenyl)-1H-pyridine-2-carboxylate?
The InChIKey is HPFCQALFXGCVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F5NO3/c1-22-13(21)5-3-2-4(12(20)19-5)6-7(14)9(16)11(18)10(17)8(6)15/h2-3H,1H3,(H,19,20).
What are the key properties of methyl 6-oxo-5-(2,3,4,5,6-pentafluorophenyl)-1H-pyridine-2-carboxylate?
methyl 6-oxo-5-(2,3,4,5,6-pentafluorophenyl)-1H-pyridine-2-carboxylate has a molecular weight of 319.19 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-oxo-5-(2,3,4,5,6-pentafluorophenyl)-1H-pyridine-2-carboxylate is sourced from PubChem (CID 133091429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).