3-(2-fluoro-5-methyl-4-nitrophenoxy)pyridazine-4-carbonitrile

C12H7FN4O3 — CID 114416620

IUPAC3-(2-fluoro-5-methyl-4-nitrophenoxy)pyridazine-4-carbonitrile
SMILESCc1cc(Oc2nnccc2C#N)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H7FN4O3/c1-7-4-11(9(13)5-10(7)17(18)19)20-12-8(6-14)2-3-15-16-12/h2-5H,1H3
InChIKeyQDXPJNULAJSTPI-UHFFFAOYSA-N
MW274.21 g/mol
LogP2.50
Rot. Bonds3

About 3-(2-fluoro-5-methyl-4-nitrophenoxy)pyridazine-4-carbonitrile

3-(2-fluoro-5-methyl-4-nitrophenoxy)pyridazine-4-carbonitrile (PubChem CID 114416620) has the molecular formula C12H7FN4O3 and a molecular weight of 274.21 g/mol. Its IUPAC name is 3-(2-fluoro-5-methyl-4-nitrophenoxy)pyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-(2-fluoro-5-methyl-4-nitrophenoxy)pyridazine-4-carbonitrile
PubChem CID114416620
Molecular FormulaC12H7FN4O3
Molecular Weight274.21 g/mol
Exact Mass274.05
IUPAC Name3-(2-fluoro-5-methyl-4-nitrophenoxy)pyridazine-4-carbonitrile
SMILESCc1cc(Oc2nnccc2C#N)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H7FN4O3/c1-7-4-11(9(13)5-10(7)17(18)19)20-12-8(6-14)2-3-15-16-12/h2-5H,1H3
InChIKeyQDXPJNULAJSTPI-UHFFFAOYSA-N
XLogP2.50
TPSA101.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.21
LogP ≤ 52.50
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

3-(2-fluoro-5-methyl-4-nitrophenoxy)pyridine-4-carbonitrile
CID 114416641
3-(4-bromo-5-fluoro-2-nitrophenoxy)pyridazine-4-carbonitrile
CID 103483234
2-(2-fluoro-5-methyl-4-nitrophenoxy)-5-methylbenzonitrile
CID 107928265
3-(2-methyl-3-nitrophenoxy)pyridazine-4-carbonitrile
CID 80510977
3-(4-ethyl-2-nitrophenoxy)pyridazine-4-carbonitrile
CID 80510784
3-(4-methoxy-3-nitrophenoxy)pyridazine-4-carbonitrile
CID 103201652
2-chloro-6-(2-fluoro-5-methyl-4-nitrophenoxy)benzonitrile
CID 114416625
4-(2,5-dimethyl-4-nitrophenoxy)-3-fluorobenzonitrile
CID 63180886
2-fluoro-4-methyl-5-nitrobenzonitrile
CID 59089198
4-(2-fluoro-5-methyl-4-nitrophenoxy)pyrimidin-2-amine
CID 114418383
3-(2,4-dichlorophenoxy)pyridazine-4-carbonitrile
CID 80510174
[4-(2-fluoro-5-methyl-4-nitrophenoxy)-3-methylphenyl]methanamine
CID 114417368

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-5-methyl-4-nitrophenoxy)pyridazine-4-carbonitrile?
The IUPAC name of 3-(2-fluoro-5-methyl-4-nitrophenoxy)pyridazine-4-carbonitrile (CID 114416620) is 3-(2-fluoro-5-methyl-4-nitrophenoxy)pyridazine-4-carbonitrile.
What is the SMILES notation for 3-(2-fluoro-5-methyl-4-nitrophenoxy)pyridazine-4-carbonitrile?
The canonical SMILES for 3-(2-fluoro-5-methyl-4-nitrophenoxy)pyridazine-4-carbonitrile is Cc1cc(Oc2nnccc2C#N)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 3-(2-fluoro-5-methyl-4-nitrophenoxy)pyridazine-4-carbonitrile?
The InChIKey is QDXPJNULAJSTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7FN4O3/c1-7-4-11(9(13)5-10(7)17(18)19)20-12-8(6-14)2-3-15-16-12/h2-5H,1H3.
What are the key properties of 3-(2-fluoro-5-methyl-4-nitrophenoxy)pyridazine-4-carbonitrile?
3-(2-fluoro-5-methyl-4-nitrophenoxy)pyridazine-4-carbonitrile has a molecular weight of 274.21 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-5-methyl-4-nitrophenoxy)pyridazine-4-carbonitrile is sourced from PubChem (CID 114416620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).