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

C9H9F2NO3 — CID 133093236

IUPACmethyl 2-[5-(difluoromethyl)-2-oxo-1H-pyridin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]cc1C(F)F
InChIInChI=1S/C9H9F2NO3/c1-15-8(14)3-5-2-7(13)12-4-6(5)9(10)11/h2,4,9H,3H2,1H3,(H,12,13)
InChIKeyQMVVOALSWFSKKF-UHFFFAOYSA-N
MW217.17 g/mol
LogP1.03
Rot. Bonds3

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

methyl 2-[5-(difluoromethyl)-2-oxo-1H-pyridin-4-yl]acetate (PubChem CID 133093236) has the molecular formula C9H9F2NO3 and a molecular weight of 217.17 g/mol. Its IUPAC name is methyl 2-[5-(difluoromethyl)-2-oxo-1H-pyridin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(difluoromethyl)-2-oxo-1H-pyridin-4-yl]acetate
PubChem CID133093236
Molecular FormulaC9H9F2NO3
Molecular Weight217.17 g/mol
Exact Mass217.06
IUPAC Namemethyl 2-[5-(difluoromethyl)-2-oxo-1H-pyridin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]cc1C(F)F
InChIInChI=1S/C9H9F2NO3/c1-15-8(14)3-5-2-7(13)12-4-6(5)9(10)11/h2,4,9H,3H2,1H3,(H,12,13)
InChIKeyQMVVOALSWFSKKF-UHFFFAOYSA-N
XLogP1.03
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.17
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(difluoromethyl)-2-oxo-1H-pyridin-4-yl]acetate?
The IUPAC name of methyl 2-[5-(difluoromethyl)-2-oxo-1H-pyridin-4-yl]acetate (CID 133093236) is methyl 2-[5-(difluoromethyl)-2-oxo-1H-pyridin-4-yl]acetate.
What is the SMILES notation for methyl 2-[5-(difluoromethyl)-2-oxo-1H-pyridin-4-yl]acetate?
The canonical SMILES for methyl 2-[5-(difluoromethyl)-2-oxo-1H-pyridin-4-yl]acetate is COC(=O)Cc1cc(=O)[nH]cc1C(F)F.
What is the InChIKey of methyl 2-[5-(difluoromethyl)-2-oxo-1H-pyridin-4-yl]acetate?
The InChIKey is QMVVOALSWFSKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2NO3/c1-15-8(14)3-5-2-7(13)12-4-6(5)9(10)11/h2,4,9H,3H2,1H3,(H,12,13).
What are the key properties of methyl 2-[5-(difluoromethyl)-2-oxo-1H-pyridin-4-yl]acetate?
methyl 2-[5-(difluoromethyl)-2-oxo-1H-pyridin-4-yl]acetate has a molecular weight of 217.17 g/mol, XLogP of 1.03, 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)-2-oxo-1H-pyridin-4-yl]acetate is sourced from PubChem (CID 133093236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).