methyl 2-[5-(difluoromethyl)-4-nitro-6-oxo-1H-pyridin-2-yl]acetate

C9H8F2N2O5 — CID 133102659

IUPACmethyl 2-[5-(difluoromethyl)-4-nitro-6-oxo-1H-pyridin-2-yl]acetate
SMILESCOC(=O)Cc1cc([N+](=O)[O-])c(C(F)F)c(=O)[nH]1
InChIInChI=1S/C9H8F2N2O5/c1-18-6(14)3-4-2-5(13(16)17)7(8(10)11)9(15)12-4/h2,8H,3H2,1H3,(H,12,15)
InChIKeyUEWXNTOPLREKHF-UHFFFAOYSA-N
MW262.17 g/mol
LogP0.94
Rot. Bonds4

About methyl 2-[5-(difluoromethyl)-4-nitro-6-oxo-1H-pyridin-2-yl]acetate

methyl 2-[5-(difluoromethyl)-4-nitro-6-oxo-1H-pyridin-2-yl]acetate (PubChem CID 133102659) has the molecular formula C9H8F2N2O5 and a molecular weight of 262.17 g/mol. Its IUPAC name is methyl 2-[5-(difluoromethyl)-4-nitro-6-oxo-1H-pyridin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(difluoromethyl)-4-nitro-6-oxo-1H-pyridin-2-yl]acetate
PubChem CID133102659
Molecular FormulaC9H8F2N2O5
Molecular Weight262.17 g/mol
Exact Mass262.04
IUPAC Namemethyl 2-[5-(difluoromethyl)-4-nitro-6-oxo-1H-pyridin-2-yl]acetate
SMILESCOC(=O)Cc1cc([N+](=O)[O-])c(C(F)F)c(=O)[nH]1
InChIInChI=1S/C9H8F2N2O5/c1-18-6(14)3-4-2-5(13(16)17)7(8(10)11)9(15)12-4/h2,8H,3H2,1H3,(H,12,15)
InChIKeyUEWXNTOPLREKHF-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

methyl 2-[5-(difluoromethyl)-4-iodo-6-oxo-1H-pyridin-2-yl]acetate
CID 133103677
methyl 2-[4-cyano-5-(difluoromethyl)-6-oxo-1H-pyridin-2-yl]acetate
CID 134685667
methyl 2-(6-nitro-4-oxo-1H-pyridin-2-yl)acetate
CID 133097126
methyl 2-[6-bromo-5-(difluoromethyl)-4-nitro-2-pyridinyl]acetate
CID 134675383
methyl 2-[2-(difluoromethyl)-5-nitro-4-oxo-1H-pyridin-3-yl]acetate
CID 133103204
methyl 2-[3-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetate
CID 133093223
methyl 2-[5-(difluoromethyl)-4-nitro-2-pyridinyl]acetate
CID 134673326
methyl 2-[4-chloro-3-(difluoromethyl)-5-nitro-2-pyridinyl]acetate
CID 134684486
5-(difluoromethyl)-6-methyl-4-nitro-1H-pyridin-2-one
CID 130083640
methyl 2-[3-(difluoromethyl)-2-oxo-1H-pyridin-4-yl]acetate
CID 133093220
methyl 2-[5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetate
CID 133093225
methyl 2-[2-bromo-3-(difluoromethyl)-6-oxo-1H-pyridin-4-yl]acetate
CID 134671753

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(difluoromethyl)-4-nitro-6-oxo-1H-pyridin-2-yl]acetate?
The IUPAC name of methyl 2-[5-(difluoromethyl)-4-nitro-6-oxo-1H-pyridin-2-yl]acetate (CID 133102659) is methyl 2-[5-(difluoromethyl)-4-nitro-6-oxo-1H-pyridin-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-(difluoromethyl)-4-nitro-6-oxo-1H-pyridin-2-yl]acetate?
The canonical SMILES for methyl 2-[5-(difluoromethyl)-4-nitro-6-oxo-1H-pyridin-2-yl]acetate is COC(=O)Cc1cc([N+](=O)[O-])c(C(F)F)c(=O)[nH]1.
What is the InChIKey of methyl 2-[5-(difluoromethyl)-4-nitro-6-oxo-1H-pyridin-2-yl]acetate?
The InChIKey is UEWXNTOPLREKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N2O5/c1-18-6(14)3-4-2-5(13(16)17)7(8(10)11)9(15)12-4/h2,8H,3H2,1H3,(H,12,15).
What are the key properties of methyl 2-[5-(difluoromethyl)-4-nitro-6-oxo-1H-pyridin-2-yl]acetate?
methyl 2-[5-(difluoromethyl)-4-nitro-6-oxo-1H-pyridin-2-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-[5-(difluoromethyl)-4-nitro-6-oxo-1H-pyridin-2-yl]acetate is sourced from PubChem (CID 133102659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).