methyl 5-(difluoromethyl)-6-iodo-4-oxo-1H-pyridine-2-carboxylate

C8H6F2INO3 — CID 130082917

IUPACmethyl 5-(difluoromethyl)-6-iodo-4-oxo-1H-pyridine-2-carboxylate
SMILESCOC(=O)c1cc(=O)c(C(F)F)c(I)[nH]1
InChIInChI=1S/C8H6F2INO3/c1-15-8(14)3-2-4(13)5(6(9)10)7(11)12-3/h2,6H,1H3,(H,12,13)
InChIKeyMKIRRVPEUMRSCB-UHFFFAOYSA-N
MW329.04 g/mol
LogP1.70
Rot. Bonds2

About methyl 5-(difluoromethyl)-6-iodo-4-oxo-1H-pyridine-2-carboxylate

methyl 5-(difluoromethyl)-6-iodo-4-oxo-1H-pyridine-2-carboxylate (PubChem CID 130082917) has the molecular formula C8H6F2INO3 and a molecular weight of 329.04 g/mol. Its IUPAC name is methyl 5-(difluoromethyl)-6-iodo-4-oxo-1H-pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(difluoromethyl)-6-iodo-4-oxo-1H-pyridine-2-carboxylate
PubChem CID130082917
Molecular FormulaC8H6F2INO3
Molecular Weight329.04 g/mol
Exact Mass328.94
IUPAC Namemethyl 5-(difluoromethyl)-6-iodo-4-oxo-1H-pyridine-2-carboxylate
SMILESCOC(=O)c1cc(=O)c(C(F)F)c(I)[nH]1
InChIInChI=1S/C8H6F2INO3/c1-15-8(14)3-2-4(13)5(6(9)10)7(11)12-3/h2,6H,1H3,(H,12,13)
InChIKeyMKIRRVPEUMRSCB-UHFFFAOYSA-N
XLogP1.70
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.04
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(aminomethyl)-6-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate
CID 133102918
methyl 2-(difluoromethyl)-6-iodo-4-oxo-1H-pyridine-3-carboxylate
CID 130082897
methyl 6-amino-3-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate
CID 130104944
3-(difluoromethyl)-6-iodo-2-methoxy-1H-pyridin-4-one
CID 130082494
methyl 3-(difluoromethyl)-2-hydroxy-6-oxo-1H-pyridine-4-carboxylate
CID 130100284
methyl 5-(bromomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylate
CID 130084961
methyl 5-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylate
CID 130097203
methyl 6,8-dimethoxy-4-oxo-1H-quinoline-2-carboxylate
CID 53419693
methyl 4-fluoro-5-methyl-1H-pyrrole-2-carboxylate
CID 176600119
methyl 2-[5-(difluoromethyl)-4-iodo-6-oxo-1H-pyridin-2-yl]acetate
CID 133103677
methyl 8-bromo-6-fluoro-4-oxo-1H-quinoline-2-carboxylate
CID 46738864
methyl 4-oxo-7H-thieno[2,3-b]pyridine-6-carboxylate
CID 15166985

Frequently Asked Questions

What is the IUPAC name of methyl 5-(difluoromethyl)-6-iodo-4-oxo-1H-pyridine-2-carboxylate?
The IUPAC name of methyl 5-(difluoromethyl)-6-iodo-4-oxo-1H-pyridine-2-carboxylate (CID 130082917) is methyl 5-(difluoromethyl)-6-iodo-4-oxo-1H-pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-(difluoromethyl)-6-iodo-4-oxo-1H-pyridine-2-carboxylate?
The canonical SMILES for methyl 5-(difluoromethyl)-6-iodo-4-oxo-1H-pyridine-2-carboxylate is COC(=O)c1cc(=O)c(C(F)F)c(I)[nH]1.
What is the InChIKey of methyl 5-(difluoromethyl)-6-iodo-4-oxo-1H-pyridine-2-carboxylate?
The InChIKey is MKIRRVPEUMRSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F2INO3/c1-15-8(14)3-2-4(13)5(6(9)10)7(11)12-3/h2,6H,1H3,(H,12,13).
What are the key properties of methyl 5-(difluoromethyl)-6-iodo-4-oxo-1H-pyridine-2-carboxylate?
methyl 5-(difluoromethyl)-6-iodo-4-oxo-1H-pyridine-2-carboxylate has a molecular weight of 329.04 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(difluoromethyl)-6-iodo-4-oxo-1H-pyridine-2-carboxylate is sourced from PubChem (CID 130082917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).