5-[(3E)-3-fluoropenta-1,3-dien-2-yl]-1-methylimidazole

C9H11FN2 — CID 129296647

IUPAC5-[(3E)-3-fluoropenta-1,3-dien-2-yl]-1-methylimidazole
SMILESC=C(/C(F)=C\C)c1cncn1C
InChIInChI=1S/C9H11FN2/c1-4-8(10)7(2)9-5-11-6-12(9)3/h4-6H,2H2,1,3H3/b8-4+
InChIKeyAGPJICDLJLEVHC-XBXARRHUSA-N
MW166.20 g/mol
LogP2.31
Rot. Bonds2

About 5-[(3E)-3-fluoropenta-1,3-dien-2-yl]-1-methylimidazole

5-[(3E)-3-fluoropenta-1,3-dien-2-yl]-1-methylimidazole (PubChem CID 129296647) has the molecular formula C9H11FN2 and a molecular weight of 166.20 g/mol. Its IUPAC name is 5-[(3E)-3-fluoropenta-1,3-dien-2-yl]-1-methylimidazole.

Molecular Properties

Compound Name5-[(3E)-3-fluoropenta-1,3-dien-2-yl]-1-methylimidazole
PubChem CID129296647
Molecular FormulaC9H11FN2
Molecular Weight166.20 g/mol
Exact Mass166.09
IUPAC Name5-[(3E)-3-fluoropenta-1,3-dien-2-yl]-1-methylimidazole
SMILESC=C(/C(F)=C\C)c1cncn1C
InChIInChI=1S/C9H11FN2/c1-4-8(10)7(2)9-5-11-6-12(9)3/h4-6H,2H2,1,3H3/b8-4+
InChIKeyAGPJICDLJLEVHC-XBXARRHUSA-N
XLogP2.31
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.20
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3E)-3-fluoropenta-1,3-dien-2-yl]-1-methylimidazole?
The IUPAC name of 5-[(3E)-3-fluoropenta-1,3-dien-2-yl]-1-methylimidazole (CID 129296647) is 5-[(3E)-3-fluoropenta-1,3-dien-2-yl]-1-methylimidazole.
What is the SMILES notation for 5-[(3E)-3-fluoropenta-1,3-dien-2-yl]-1-methylimidazole?
The canonical SMILES for 5-[(3E)-3-fluoropenta-1,3-dien-2-yl]-1-methylimidazole is C=C(/C(F)=C\C)c1cncn1C.
What is the InChIKey of 5-[(3E)-3-fluoropenta-1,3-dien-2-yl]-1-methylimidazole?
The InChIKey is AGPJICDLJLEVHC-XBXARRHUSA-N. The full InChI is InChI=1S/C9H11FN2/c1-4-8(10)7(2)9-5-11-6-12(9)3/h4-6H,2H2,1,3H3/b8-4+.
What are the key properties of 5-[(3E)-3-fluoropenta-1,3-dien-2-yl]-1-methylimidazole?
5-[(3E)-3-fluoropenta-1,3-dien-2-yl]-1-methylimidazole has a molecular weight of 166.20 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E)-3-fluoropenta-1,3-dien-2-yl]-1-methylimidazole is sourced from PubChem (CID 129296647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).