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

C9H8F2N2O5 — CID 133103204

IUPACmethyl 2-[2-(difluoromethyl)-5-nitro-4-oxo-1H-pyridin-3-yl]acetate
SMILESCOC(=O)Cc1c(C(F)F)[nH]cc([N+](=O)[O-])c1=O
InChIInChI=1S/C9H8F2N2O5/c1-18-6(14)2-4-7(9(10)11)12-3-5(8(4)15)13(16)17/h3,9H,2H2,1H3,(H,12,15)
InChIKeyDWLHVRQFVQHIHM-UHFFFAOYSA-N
MW262.17 g/mol
LogP0.94
Rot. Bonds4

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

methyl 2-[2-(difluoromethyl)-5-nitro-4-oxo-1H-pyridin-3-yl]acetate (PubChem CID 133103204) has the molecular formula C9H8F2N2O5 and a molecular weight of 262.17 g/mol. Its IUPAC name is methyl 2-[2-(difluoromethyl)-5-nitro-4-oxo-1H-pyridin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(difluoromethyl)-5-nitro-4-oxo-1H-pyridin-3-yl]acetate
PubChem CID133103204
Molecular FormulaC9H8F2N2O5
Molecular Weight262.17 g/mol
Exact Mass262.04
IUPAC Namemethyl 2-[2-(difluoromethyl)-5-nitro-4-oxo-1H-pyridin-3-yl]acetate
SMILESCOC(=O)Cc1c(C(F)F)[nH]cc([N+](=O)[O-])c1=O
InChIInChI=1S/C9H8F2N2O5/c1-18-6(14)2-4-7(9(10)11)12-3-5(8(4)15)13(16)17/h3,9H,2H2,1H3,(H,12,15)
InChIKeyDWLHVRQFVQHIHM-UHFFFAOYSA-N
XLogP0.94
TPSA102.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.17
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(difluoromethyl)-5-nitro-4-oxo-1H-pyridine-3-carbonyl chloride
CID 118803456
methyl 2-[5-(difluoromethyl)-4-nitro-6-oxo-1H-pyridin-2-yl]acetate
CID 133102659
methyl 2-[3-chloro-2-(difluoromethyl)-5-nitro-4-pyridinyl]acetate
CID 134674401
methyl 2-[3-(difluoromethyl)-5-fluoro-4-oxo-1H-pyridin-2-yl]acetate
CID 133106071
3-(difluoromethyl)-2-methoxy-5-nitro-1H-pyridin-4-one
CID 130083170
2-(difluoromethyl)-5-nitro-4-oxo-1H-pyridine-3-carbonitrile
CID 130076532
methyl 2-[3-(difluoromethyl)-5-methoxy-4-oxo-1H-pyridin-2-yl]acetate
CID 133103145
methyl 2-[3-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetate
CID 133093223
methyl 2-[3-bromo-2-(difluoromethoxy)-6-nitrophenyl]acetate
CID 171014212
methyl 2-[5-chloro-4-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetate
CID 134673994
methyl 2-[5-(difluoromethyl)-4-nitro-2-pyridinyl]acetate
CID 134673326
methyl 2-[6-(difluoromethyl)-4-fluoro-2-nitro-3-pyridinyl]acetate
CID 133105138

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(difluoromethyl)-5-nitro-4-oxo-1H-pyridin-3-yl]acetate?
The IUPAC name of methyl 2-[2-(difluoromethyl)-5-nitro-4-oxo-1H-pyridin-3-yl]acetate (CID 133103204) is methyl 2-[2-(difluoromethyl)-5-nitro-4-oxo-1H-pyridin-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(difluoromethyl)-5-nitro-4-oxo-1H-pyridin-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(difluoromethyl)-5-nitro-4-oxo-1H-pyridin-3-yl]acetate is COC(=O)Cc1c(C(F)F)[nH]cc([N+](=O)[O-])c1=O.
What is the InChIKey of methyl 2-[2-(difluoromethyl)-5-nitro-4-oxo-1H-pyridin-3-yl]acetate?
The InChIKey is DWLHVRQFVQHIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N2O5/c1-18-6(14)2-4-7(9(10)11)12-3-5(8(4)15)13(16)17/h3,9H,2H2,1H3,(H,12,15).
What are the key properties of methyl 2-[2-(difluoromethyl)-5-nitro-4-oxo-1H-pyridin-3-yl]acetate?
methyl 2-[2-(difluoromethyl)-5-nitro-4-oxo-1H-pyridin-3-yl]acetate has a molecular weight of 262.17 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(difluoromethyl)-5-nitro-4-oxo-1H-pyridin-3-yl]acetate is sourced from PubChem (CID 133103204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).