methyl 2-[5-(difluoromethyl)-3-iodo-2-oxo-1H-pyridin-4-yl]acetate

C9H8F2INO3 — CID 133103603

IUPACmethyl 2-[5-(difluoromethyl)-3-iodo-2-oxo-1H-pyridin-4-yl]acetate
SMILESCOC(=O)Cc1c(C(F)F)c[nH]c(=O)c1I
InChIInChI=1S/C9H8F2INO3/c1-16-6(14)2-4-5(8(10)11)3-13-9(15)7(4)12/h3,8H,2H2,1H3,(H,13,15)
InChIKeyCCAYYXOYWZYYLR-UHFFFAOYSA-N
MW343.07 g/mol
LogP1.63
Rot. Bonds3

About methyl 2-[5-(difluoromethyl)-3-iodo-2-oxo-1H-pyridin-4-yl]acetate

methyl 2-[5-(difluoromethyl)-3-iodo-2-oxo-1H-pyridin-4-yl]acetate (PubChem CID 133103603) has the molecular formula C9H8F2INO3 and a molecular weight of 343.07 g/mol. Its IUPAC name is methyl 2-[5-(difluoromethyl)-3-iodo-2-oxo-1H-pyridin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(difluoromethyl)-3-iodo-2-oxo-1H-pyridin-4-yl]acetate
PubChem CID133103603
Molecular FormulaC9H8F2INO3
Molecular Weight343.07 g/mol
Exact Mass342.95
IUPAC Namemethyl 2-[5-(difluoromethyl)-3-iodo-2-oxo-1H-pyridin-4-yl]acetate
SMILESCOC(=O)Cc1c(C(F)F)c[nH]c(=O)c1I
InChIInChI=1S/C9H8F2INO3/c1-16-6(14)2-4-5(8(10)11)3-13-9(15)7(4)12/h3,8H,2H2,1H3,(H,13,15)
InChIKeyCCAYYXOYWZYYLR-UHFFFAOYSA-N
XLogP1.63
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.07
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(difluoromethyl)-3-iodo-2-oxo-1H-pyridin-4-yl]acetate?
The IUPAC name of methyl 2-[5-(difluoromethyl)-3-iodo-2-oxo-1H-pyridin-4-yl]acetate (CID 133103603) is methyl 2-[5-(difluoromethyl)-3-iodo-2-oxo-1H-pyridin-4-yl]acetate.
What is the SMILES notation for methyl 2-[5-(difluoromethyl)-3-iodo-2-oxo-1H-pyridin-4-yl]acetate?
The canonical SMILES for methyl 2-[5-(difluoromethyl)-3-iodo-2-oxo-1H-pyridin-4-yl]acetate is COC(=O)Cc1c(C(F)F)c[nH]c(=O)c1I.
What is the InChIKey of methyl 2-[5-(difluoromethyl)-3-iodo-2-oxo-1H-pyridin-4-yl]acetate?
The InChIKey is CCAYYXOYWZYYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2INO3/c1-16-6(14)2-4-5(8(10)11)3-13-9(15)7(4)12/h3,8H,2H2,1H3,(H,13,15).
What are the key properties of methyl 2-[5-(difluoromethyl)-3-iodo-2-oxo-1H-pyridin-4-yl]acetate?
methyl 2-[5-(difluoromethyl)-3-iodo-2-oxo-1H-pyridin-4-yl]acetate has a molecular weight of 343.07 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(difluoromethyl)-3-iodo-2-oxo-1H-pyridin-4-yl]acetate is sourced from PubChem (CID 133103603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).