ethyl 2-[5-(difluoromethyl)-6-nitro-2-oxo-1H-pyridin-3-yl]acetate

C10H10F2N2O5 — CID 133103191

IUPACethyl 2-[5-(difluoromethyl)-6-nitro-2-oxo-1H-pyridin-3-yl]acetate
SMILESCCOC(=O)Cc1cc(C(F)F)c([N+](=O)[O-])[nH]c1=O
InChIInChI=1S/C10H10F2N2O5/c1-2-19-7(15)4-5-3-6(8(11)12)9(14(17)18)13-10(5)16/h3,8H,2,4H2,1H3,(H,13,16)
InChIKeyJCYIQDPIBPZVET-UHFFFAOYSA-N
MW276.20 g/mol
LogP1.33
Rot. Bonds5

About ethyl 2-[5-(difluoromethyl)-6-nitro-2-oxo-1H-pyridin-3-yl]acetate

ethyl 2-[5-(difluoromethyl)-6-nitro-2-oxo-1H-pyridin-3-yl]acetate (PubChem CID 133103191) has the molecular formula C10H10F2N2O5 and a molecular weight of 276.20 g/mol. Its IUPAC name is ethyl 2-[5-(difluoromethyl)-6-nitro-2-oxo-1H-pyridin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(difluoromethyl)-6-nitro-2-oxo-1H-pyridin-3-yl]acetate
PubChem CID133103191
Molecular FormulaC10H10F2N2O5
Molecular Weight276.20 g/mol
Exact Mass276.06
IUPAC Nameethyl 2-[5-(difluoromethyl)-6-nitro-2-oxo-1H-pyridin-3-yl]acetate
SMILESCCOC(=O)Cc1cc(C(F)F)c([N+](=O)[O-])[nH]c1=O
InChIInChI=1S/C10H10F2N2O5/c1-2-19-7(15)4-5-3-6(8(11)12)9(14(17)18)13-10(5)16/h3,8H,2,4H2,1H3,(H,13,16)
InChIKeyJCYIQDPIBPZVET-UHFFFAOYSA-N
XLogP1.33
TPSA102.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.20
LogP ≤ 51.33
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

ethyl 5-(difluoromethyl)-2-nitro-6-oxo-1H-pyridine-3-carboxylate
CID 133103109
ethyl 2-[5-(difluoromethyl)-2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]acetate
CID 133102186
ethyl 2-[5-(chloromethyl)-3-(difluoromethyl)-6-oxo-1H-pyridin-2-yl]acetate
CID 133101822
ethyl 2-[6-(difluoromethyl)-3-nitro-4-oxo-1H-pyridin-2-yl]acetate
CID 133103048
ethyl 2-[6-amino-4-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetate
CID 133093525
ethyl 2-[4-(difluoromethyl)-6-methyl-2-nitro-3-pyridinyl]acetate
CID 133098653
ethyl 2-[6-(difluoromethyl)-5-methoxy-2-oxo-1H-pyridin-3-yl]acetate
CID 133103499
ethyl 2-[4-(difluoromethyl)-5-methyl-6-oxo-1H-pyridin-2-yl]acetate
CID 133103249
ethyl 2-[2-cyano-4-(difluoromethyl)-5-nitrophenyl]acetate
CID 134653703
ethyl 2-[6-amino-4-(difluoromethyl)-3-nitro-2-pyridinyl]acetate
CID 134661846
ethyl 2-[4-(difluoromethyl)-2-fluoro-6-nitro-3-pyridinyl]acetate
CID 133104916
ethyl 2-[2-cyano-4-(difluoromethyl)-6-nitro-3-pyridinyl]acetate
CID 134671082

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(difluoromethyl)-6-nitro-2-oxo-1H-pyridin-3-yl]acetate?
The IUPAC name of ethyl 2-[5-(difluoromethyl)-6-nitro-2-oxo-1H-pyridin-3-yl]acetate (CID 133103191) is ethyl 2-[5-(difluoromethyl)-6-nitro-2-oxo-1H-pyridin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5-(difluoromethyl)-6-nitro-2-oxo-1H-pyridin-3-yl]acetate?
The canonical SMILES for ethyl 2-[5-(difluoromethyl)-6-nitro-2-oxo-1H-pyridin-3-yl]acetate is CCOC(=O)Cc1cc(C(F)F)c([N+](=O)[O-])[nH]c1=O.
What is the InChIKey of ethyl 2-[5-(difluoromethyl)-6-nitro-2-oxo-1H-pyridin-3-yl]acetate?
The InChIKey is JCYIQDPIBPZVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2N2O5/c1-2-19-7(15)4-5-3-6(8(11)12)9(14(17)18)13-10(5)16/h3,8H,2,4H2,1H3,(H,13,16).
What are the key properties of ethyl 2-[5-(difluoromethyl)-6-nitro-2-oxo-1H-pyridin-3-yl]acetate?
ethyl 2-[5-(difluoromethyl)-6-nitro-2-oxo-1H-pyridin-3-yl]acetate has a molecular weight of 276.20 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(difluoromethyl)-6-nitro-2-oxo-1H-pyridin-3-yl]acetate is sourced from PubChem (CID 133103191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).