(5E)-5-[(2E)-2-fluoropenta-2,4-dienylidene]-4H-imidazole-3-carbonitrile

C9H8FN3 — CID 138535077

IUPAC(5E)-5-[(2E)-2-fluoropenta-2,4-dienylidene]-4H-imidazole-3-carbonitrile
SMILESC=C/C=C(F)\C=C1/CN(C#N)C=N1
InChIInChI=1S/C9H8FN3/c1-2-3-8(10)4-9-5-13(6-11)7-12-9/h2-4,7H,1,5H2/b8-3+,9-4+
InChIKeyMJUINIFAAWLUGQ-BQYBEJQRSA-N
MW177.18 g/mol
LogP1.73
Rot. Bonds2

About (5E)-5-[(2E)-2-fluoropenta-2,4-dienylidene]-4H-imidazole-3-carbonitrile

(5E)-5-[(2E)-2-fluoropenta-2,4-dienylidene]-4H-imidazole-3-carbonitrile (PubChem CID 138535077) has the molecular formula C9H8FN3 and a molecular weight of 177.18 g/mol. Its IUPAC name is (5E)-5-[(2E)-2-fluoropenta-2,4-dienylidene]-4H-imidazole-3-carbonitrile.

Molecular Properties

Compound Name(5E)-5-[(2E)-2-fluoropenta-2,4-dienylidene]-4H-imidazole-3-carbonitrile
PubChem CID138535077
Molecular FormulaC9H8FN3
Molecular Weight177.18 g/mol
Exact Mass177.07
IUPAC Name(5E)-5-[(2E)-2-fluoropenta-2,4-dienylidene]-4H-imidazole-3-carbonitrile
SMILESC=C/C=C(F)\C=C1/CN(C#N)C=N1
InChIInChI=1S/C9H8FN3/c1-2-3-8(10)4-9-5-13(6-11)7-12-9/h2-4,7H,1,5H2/b8-3+,9-4+
InChIKeyMJUINIFAAWLUGQ-BQYBEJQRSA-N
XLogP1.73
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.18
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2E)-2-fluoropenta-2,4-dienylidene]-4H-imidazole-3-carbonitrile?
The IUPAC name of (5E)-5-[(2E)-2-fluoropenta-2,4-dienylidene]-4H-imidazole-3-carbonitrile (CID 138535077) is (5E)-5-[(2E)-2-fluoropenta-2,4-dienylidene]-4H-imidazole-3-carbonitrile.
What is the SMILES notation for (5E)-5-[(2E)-2-fluoropenta-2,4-dienylidene]-4H-imidazole-3-carbonitrile?
The canonical SMILES for (5E)-5-[(2E)-2-fluoropenta-2,4-dienylidene]-4H-imidazole-3-carbonitrile is C=C/C=C(F)\C=C1/CN(C#N)C=N1.
What is the InChIKey of (5E)-5-[(2E)-2-fluoropenta-2,4-dienylidene]-4H-imidazole-3-carbonitrile?
The InChIKey is MJUINIFAAWLUGQ-BQYBEJQRSA-N. The full InChI is InChI=1S/C9H8FN3/c1-2-3-8(10)4-9-5-13(6-11)7-12-9/h2-4,7H,1,5H2/b8-3+,9-4+.
What are the key properties of (5E)-5-[(2E)-2-fluoropenta-2,4-dienylidene]-4H-imidazole-3-carbonitrile?
(5E)-5-[(2E)-2-fluoropenta-2,4-dienylidene]-4H-imidazole-3-carbonitrile has a molecular weight of 177.18 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2E)-2-fluoropenta-2,4-dienylidene]-4H-imidazole-3-carbonitrile is sourced from PubChem (CID 138535077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).