2-[(2-fluoro-5-methoxy-4-methylphenyl)hydrazinylidene]propanedinitrile

C11H9FN4O — CID 169340430

IUPAC2-[(2-fluoro-5-methoxy-4-methylphenyl)hydrazinylidene]propanedinitrile
SMILESCOc1cc(NN=C(C#N)C#N)c(F)cc1C
InChIInChI=1S/C11H9FN4O/c1-7-3-9(12)10(4-11(7)17-2)16-15-8(5-13)6-14/h3-4,16H,1-2H3
InChIKeyXWLAJXMAWXQMRG-UHFFFAOYSA-N
MW232.22 g/mol
LogP1.96
Rot. Bonds3

About 2-[(2-fluoro-5-methoxy-4-methylphenyl)hydrazinylidene]propanedinitrile

2-[(2-fluoro-5-methoxy-4-methylphenyl)hydrazinylidene]propanedinitrile (PubChem CID 169340430) has the molecular formula C11H9FN4O and a molecular weight of 232.22 g/mol. Its IUPAC name is 2-[(2-fluoro-5-methoxy-4-methylphenyl)hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2-fluoro-5-methoxy-4-methylphenyl)hydrazinylidene]propanedinitrile
PubChem CID169340430
Molecular FormulaC11H9FN4O
Molecular Weight232.22 g/mol
Exact Mass232.08
IUPAC Name2-[(2-fluoro-5-methoxy-4-methylphenyl)hydrazinylidene]propanedinitrile
SMILESCOc1cc(NN=C(C#N)C#N)c(F)cc1C
InChIInChI=1S/C11H9FN4O/c1-7-3-9(12)10(4-11(7)17-2)16-15-8(5-13)6-14/h3-4,16H,1-2H3
InChIKeyXWLAJXMAWXQMRG-UHFFFAOYSA-N
XLogP1.96
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.22
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_B(17)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 2-[(2-fluoro-5-methoxy-4-methylphenyl)hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[(2-fluoro-5-methoxy-4-methylphenyl)hydrazinylidene]propanedinitrile (CID 169340430) is 2-[(2-fluoro-5-methoxy-4-methylphenyl)hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[(2-fluoro-5-methoxy-4-methylphenyl)hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[(2-fluoro-5-methoxy-4-methylphenyl)hydrazinylidene]propanedinitrile is COc1cc(NN=C(C#N)C#N)c(F)cc1C.
What is the InChIKey of 2-[(2-fluoro-5-methoxy-4-methylphenyl)hydrazinylidene]propanedinitrile?
The InChIKey is XWLAJXMAWXQMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN4O/c1-7-3-9(12)10(4-11(7)17-2)16-15-8(5-13)6-14/h3-4,16H,1-2H3.
What are the key properties of 2-[(2-fluoro-5-methoxy-4-methylphenyl)hydrazinylidene]propanedinitrile?
2-[(2-fluoro-5-methoxy-4-methylphenyl)hydrazinylidene]propanedinitrile has a molecular weight of 232.22 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluoro-5-methoxy-4-methylphenyl)hydrazinylidene]propanedinitrile is sourced from PubChem (CID 169340430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).