methyl 1-[2-(2,3-difluorophenyl)ethyl]-5-nitro-6-oxopyridine-3-carboxylate

C15H12F2N2O5 — CID 75503023

IUPACmethyl 1-[2-(2,3-difluorophenyl)ethyl]-5-nitro-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(=O)n(CCc2cccc(F)c2F)c1
InChIInChI=1S/C15H12F2N2O5/c1-24-15(21)10-7-12(19(22)23)14(20)18(8-10)6-5-9-3-2-4-11(16)13(9)17/h2-4,7-8H,5-6H2,1H3
InChIKeyJTCVAOSQYSNSLU-UHFFFAOYSA-N
MW338.27 g/mol
LogP2.06
Rot. Bonds5

About methyl 1-[2-(2,3-difluorophenyl)ethyl]-5-nitro-6-oxopyridine-3-carboxylate

methyl 1-[2-(2,3-difluorophenyl)ethyl]-5-nitro-6-oxopyridine-3-carboxylate (PubChem CID 75503023) has the molecular formula C15H12F2N2O5 and a molecular weight of 338.27 g/mol. Its IUPAC name is methyl 1-[2-(2,3-difluorophenyl)ethyl]-5-nitro-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2,3-difluorophenyl)ethyl]-5-nitro-6-oxopyridine-3-carboxylate
PubChem CID75503023
Molecular FormulaC15H12F2N2O5
Molecular Weight338.27 g/mol
Exact Mass338.07
IUPAC Namemethyl 1-[2-(2,3-difluorophenyl)ethyl]-5-nitro-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(=O)n(CCc2cccc(F)c2F)c1
InChIInChI=1S/C15H12F2N2O5/c1-24-15(21)10-7-12(19(22)23)14(20)18(8-10)6-5-9-3-2-4-11(16)13(9)17/h2-4,7-8H,5-6H2,1H3
InChIKeyJTCVAOSQYSNSLU-UHFFFAOYSA-N
XLogP2.06
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55667475
methyl 1-[2-(4-acetamidophenyl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55667481
methyl 1-[2-(4-benzamidophenyl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55667611
methyl 1-[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55667682
methyl 1-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55667724
methyl 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55667375
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
methyl 1-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55667680
methyl 4-[2-(3-nitro-2-oxo-1-pyridinyl)ethyl]benzoate
CID 71972031
methyl 1-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55665096
methyl 1-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55665260
methyl 1-[2-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55667500

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2,3-difluorophenyl)ethyl]-5-nitro-6-oxopyridine-3-carboxylate?
The IUPAC name of methyl 1-[2-(2,3-difluorophenyl)ethyl]-5-nitro-6-oxopyridine-3-carboxylate (CID 75503023) is methyl 1-[2-(2,3-difluorophenyl)ethyl]-5-nitro-6-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(2,3-difluorophenyl)ethyl]-5-nitro-6-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 1-[2-(2,3-difluorophenyl)ethyl]-5-nitro-6-oxopyridine-3-carboxylate is COC(=O)c1cc([N+](=O)[O-])c(=O)n(CCc2cccc(F)c2F)c1.
What is the InChIKey of methyl 1-[2-(2,3-difluorophenyl)ethyl]-5-nitro-6-oxopyridine-3-carboxylate?
The InChIKey is JTCVAOSQYSNSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2O5/c1-24-15(21)10-7-12(19(22)23)14(20)18(8-10)6-5-9-3-2-4-11(16)13(9)17/h2-4,7-8H,5-6H2,1H3.
What are the key properties of methyl 1-[2-(2,3-difluorophenyl)ethyl]-5-nitro-6-oxopyridine-3-carboxylate?
methyl 1-[2-(2,3-difluorophenyl)ethyl]-5-nitro-6-oxopyridine-3-carboxylate has a molecular weight of 338.27 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2,3-difluorophenyl)ethyl]-5-nitro-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 75503023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).