methyl 2-(2,4-difluorophenoxy)-5-nitropyridine-4-carboxylate

C13H8F2N2O5 — CID 58820194

IUPACmethyl 2-(2,4-difluorophenoxy)-5-nitropyridine-4-carboxylate
SMILESCOC(=O)c1cc(Oc2ccc(F)cc2F)ncc1[N+](=O)[O-]
InChIInChI=1S/C13H8F2N2O5/c1-21-13(18)8-5-12(16-6-10(8)17(19)20)22-11-3-2-7(14)4-9(11)15/h2-6H,1H3
InChIKeyGNEIJPWSOJXNSI-UHFFFAOYSA-N
MW310.21 g/mol
LogP2.85
Rot. Bonds4

About methyl 2-(2,4-difluorophenoxy)-5-nitropyridine-4-carboxylate

methyl 2-(2,4-difluorophenoxy)-5-nitropyridine-4-carboxylate (PubChem CID 58820194) has the molecular formula C13H8F2N2O5 and a molecular weight of 310.21 g/mol. Its IUPAC name is methyl 2-(2,4-difluorophenoxy)-5-nitropyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2,4-difluorophenoxy)-5-nitropyridine-4-carboxylate
PubChem CID58820194
Molecular FormulaC13H8F2N2O5
Molecular Weight310.21 g/mol
Exact Mass310.04
IUPAC Namemethyl 2-(2,4-difluorophenoxy)-5-nitropyridine-4-carboxylate
SMILESCOC(=O)c1cc(Oc2ccc(F)cc2F)ncc1[N+](=O)[O-]
InChIInChI=1S/C13H8F2N2O5/c1-21-13(18)8-5-12(16-6-10(8)17(19)20)22-11-3-2-7(14)4-9(11)15/h2-6H,1H3
InChIKeyGNEIJPWSOJXNSI-UHFFFAOYSA-N
XLogP2.85
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.21
LogP ≤ 52.85
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'}

Analyze methyl 2-(2,4-difluorophenoxy)-5-nitropyridine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,4-difluorophenoxy)-5-nitropyridine-4-carboxylate?
The IUPAC name of methyl 2-(2,4-difluorophenoxy)-5-nitropyridine-4-carboxylate (CID 58820194) is methyl 2-(2,4-difluorophenoxy)-5-nitropyridine-4-carboxylate.
What is the SMILES notation for methyl 2-(2,4-difluorophenoxy)-5-nitropyridine-4-carboxylate?
The canonical SMILES for methyl 2-(2,4-difluorophenoxy)-5-nitropyridine-4-carboxylate is COC(=O)c1cc(Oc2ccc(F)cc2F)ncc1[N+](=O)[O-].
What is the InChIKey of methyl 2-(2,4-difluorophenoxy)-5-nitropyridine-4-carboxylate?
The InChIKey is GNEIJPWSOJXNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F2N2O5/c1-21-13(18)8-5-12(16-6-10(8)17(19)20)22-11-3-2-7(14)4-9(11)15/h2-6H,1H3.
What are the key properties of methyl 2-(2,4-difluorophenoxy)-5-nitropyridine-4-carboxylate?
methyl 2-(2,4-difluorophenoxy)-5-nitropyridine-4-carboxylate has a molecular weight of 310.21 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,4-difluorophenoxy)-5-nitropyridine-4-carboxylate is sourced from PubChem (CID 58820194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).