2-[[3-(cyanomethyl)-5-fluorophenyl]hydrazinylidene]propanedinitrile

C11H6FN5 — CID 169341507

IUPAC2-[[3-(cyanomethyl)-5-fluorophenyl]hydrazinylidene]propanedinitrile
SMILESN#CCc1cc(F)cc(NN=C(C#N)C#N)c1
InChIInChI=1S/C11H6FN5/c12-9-3-8(1-2-13)4-10(5-9)16-17-11(6-14)7-15/h3-5,16H,1H2
InChIKeyHTAZEEAWMRJKRQ-UHFFFAOYSA-N
MW227.20 g/mol
LogP1.71
Rot. Bonds3

About 2-[[3-(cyanomethyl)-5-fluorophenyl]hydrazinylidene]propanedinitrile

2-[[3-(cyanomethyl)-5-fluorophenyl]hydrazinylidene]propanedinitrile (PubChem CID 169341507) has the molecular formula C11H6FN5 and a molecular weight of 227.20 g/mol. Its IUPAC name is 2-[[3-(cyanomethyl)-5-fluorophenyl]hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3-(cyanomethyl)-5-fluorophenyl]hydrazinylidene]propanedinitrile
PubChem CID169341507
Molecular FormulaC11H6FN5
Molecular Weight227.20 g/mol
Exact Mass227.06
IUPAC Name2-[[3-(cyanomethyl)-5-fluorophenyl]hydrazinylidene]propanedinitrile
SMILESN#CCc1cc(F)cc(NN=C(C#N)C#N)c1
InChIInChI=1S/C11H6FN5/c12-9-3-8(1-2-13)4-10(5-9)16-17-11(6-14)7-15/h3-5,16H,1H2
InChIKeyHTAZEEAWMRJKRQ-UHFFFAOYSA-N
XLogP1.71
TPSA95.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.20
LogP ≤ 51.71
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-[[3-(cyanomethyl)-5-fluorophenyl]hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[[3-(cyanomethyl)-5-fluorophenyl]hydrazinylidene]propanedinitrile (CID 169341507) is 2-[[3-(cyanomethyl)-5-fluorophenyl]hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[[3-(cyanomethyl)-5-fluorophenyl]hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[[3-(cyanomethyl)-5-fluorophenyl]hydrazinylidene]propanedinitrile is N#CCc1cc(F)cc(NN=C(C#N)C#N)c1.
What is the InChIKey of 2-[[3-(cyanomethyl)-5-fluorophenyl]hydrazinylidene]propanedinitrile?
The InChIKey is HTAZEEAWMRJKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6FN5/c12-9-3-8(1-2-13)4-10(5-9)16-17-11(6-14)7-15/h3-5,16H,1H2.
What are the key properties of 2-[[3-(cyanomethyl)-5-fluorophenyl]hydrazinylidene]propanedinitrile?
2-[[3-(cyanomethyl)-5-fluorophenyl]hydrazinylidene]propanedinitrile has a molecular weight of 227.20 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(cyanomethyl)-5-fluorophenyl]hydrazinylidene]propanedinitrile is sourced from PubChem (CID 169341507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).