3-[2-(2-fluoro-4-nitrophenoxy)ethoxy]-6-methyl-2-nitropyridine

C14H12FN3O6 — CID 57395199

IUPAC3-[2-(2-fluoro-4-nitrophenoxy)ethoxy]-6-methyl-2-nitropyridine
SMILESCc1ccc(OCCOc2ccc([N+](=O)[O-])cc2F)c([N+](=O)[O-])n1
InChIInChI=1S/C14H12FN3O6/c1-9-2-4-13(14(16-9)18(21)22)24-7-6-23-12-5-3-10(17(19)20)8-11(12)15/h2-5,8H,6-7H2,1H3
InChIKeyMNHWDMBZDKIBTA-UHFFFAOYSA-N
MW337.26 g/mol
LogP2.80
Rot. Bonds7

About 3-[2-(2-fluoro-4-nitrophenoxy)ethoxy]-6-methyl-2-nitropyridine

3-[2-(2-fluoro-4-nitrophenoxy)ethoxy]-6-methyl-2-nitropyridine (PubChem CID 57395199) has the molecular formula C14H12FN3O6 and a molecular weight of 337.26 g/mol. Its IUPAC name is 3-[2-(2-fluoro-4-nitrophenoxy)ethoxy]-6-methyl-2-nitropyridine.

Molecular Properties

Compound Name3-[2-(2-fluoro-4-nitrophenoxy)ethoxy]-6-methyl-2-nitropyridine
PubChem CID57395199
Molecular FormulaC14H12FN3O6
Molecular Weight337.26 g/mol
Exact Mass337.07
IUPAC Name3-[2-(2-fluoro-4-nitrophenoxy)ethoxy]-6-methyl-2-nitropyridine
SMILESCc1ccc(OCCOc2ccc([N+](=O)[O-])cc2F)c([N+](=O)[O-])n1
InChIInChI=1S/C14H12FN3O6/c1-9-2-4-13(14(16-9)18(21)22)24-7-6-23-12-5-3-10(17(19)20)8-11(12)15/h2-5,8H,6-7H2,1H3
InChIKeyMNHWDMBZDKIBTA-UHFFFAOYSA-N
XLogP2.80
TPSA117.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-fluoro-4-nitrophenoxy)ethoxy]-6-methyl-2-nitropyridine?
The IUPAC name of 3-[2-(2-fluoro-4-nitrophenoxy)ethoxy]-6-methyl-2-nitropyridine (CID 57395199) is 3-[2-(2-fluoro-4-nitrophenoxy)ethoxy]-6-methyl-2-nitropyridine.
What is the SMILES notation for 3-[2-(2-fluoro-4-nitrophenoxy)ethoxy]-6-methyl-2-nitropyridine?
The canonical SMILES for 3-[2-(2-fluoro-4-nitrophenoxy)ethoxy]-6-methyl-2-nitropyridine is Cc1ccc(OCCOc2ccc([N+](=O)[O-])cc2F)c([N+](=O)[O-])n1.
What is the InChIKey of 3-[2-(2-fluoro-4-nitrophenoxy)ethoxy]-6-methyl-2-nitropyridine?
The InChIKey is MNHWDMBZDKIBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O6/c1-9-2-4-13(14(16-9)18(21)22)24-7-6-23-12-5-3-10(17(19)20)8-11(12)15/h2-5,8H,6-7H2,1H3.
What are the key properties of 3-[2-(2-fluoro-4-nitrophenoxy)ethoxy]-6-methyl-2-nitropyridine?
3-[2-(2-fluoro-4-nitrophenoxy)ethoxy]-6-methyl-2-nitropyridine has a molecular weight of 337.26 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-fluoro-4-nitrophenoxy)ethoxy]-6-methyl-2-nitropyridine is sourced from PubChem (CID 57395199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).