2-[(1E)-buta-1,3-dienyl]-4,5-dihydro-1H-imidazole

C7H10N2 — CID 11194325

IUPAC2-[(1E)-buta-1,3-dienyl]-4,5-dihydro-1H-imidazole
SMILESC=C/C=C/C1=NCCN1
InChIInChI=1S/C7H10N2/c1-2-3-4-7-8-5-6-9-7/h2-4H,1,5-6H2,(H,8,9)/b4-3+
InChIKeyXMRMOIUQJRAUQS-ONEGZZNKSA-N
MW122.17 g/mol
LogP0.73
Rot. Bonds2

About 2-[(1E)-buta-1,3-dienyl]-4,5-dihydro-1H-imidazole

2-[(1E)-buta-1,3-dienyl]-4,5-dihydro-1H-imidazole (PubChem CID 11194325) has the molecular formula C7H10N2 and a molecular weight of 122.17 g/mol. Its IUPAC name is 2-[(1E)-buta-1,3-dienyl]-4,5-dihydro-1H-imidazole.

Molecular Properties

Compound Name2-[(1E)-buta-1,3-dienyl]-4,5-dihydro-1H-imidazole
PubChem CID11194325
Molecular FormulaC7H10N2
Molecular Weight122.17 g/mol
Exact Mass122.08
IUPAC Name2-[(1E)-buta-1,3-dienyl]-4,5-dihydro-1H-imidazole
SMILESC=C/C=C/C1=NCCN1
InChIInChI=1S/C7H10N2/c1-2-3-4-7-8-5-6-9-7/h2-4H,1,5-6H2,(H,8,9)/b4-3+
InChIKeyXMRMOIUQJRAUQS-ONEGZZNKSA-N
XLogP0.73
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.17
LogP ≤ 50.73
H-Bond Donors ≤ 51
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 2-[(1E)-buta-1,3-dienyl]-4,5-dihydro-1H-imidazole?
The IUPAC name of 2-[(1E)-buta-1,3-dienyl]-4,5-dihydro-1H-imidazole (CID 11194325) is 2-[(1E)-buta-1,3-dienyl]-4,5-dihydro-1H-imidazole.
What is the SMILES notation for 2-[(1E)-buta-1,3-dienyl]-4,5-dihydro-1H-imidazole?
The canonical SMILES for 2-[(1E)-buta-1,3-dienyl]-4,5-dihydro-1H-imidazole is C=C/C=C/C1=NCCN1.
What is the InChIKey of 2-[(1E)-buta-1,3-dienyl]-4,5-dihydro-1H-imidazole?
The InChIKey is XMRMOIUQJRAUQS-ONEGZZNKSA-N. The full InChI is InChI=1S/C7H10N2/c1-2-3-4-7-8-5-6-9-7/h2-4H,1,5-6H2,(H,8,9)/b4-3+.
What are the key properties of 2-[(1E)-buta-1,3-dienyl]-4,5-dihydro-1H-imidazole?
2-[(1E)-buta-1,3-dienyl]-4,5-dihydro-1H-imidazole has a molecular weight of 122.17 g/mol, XLogP of 0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E)-buta-1,3-dienyl]-4,5-dihydro-1H-imidazole is sourced from PubChem (CID 11194325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).