5-buta-1,3-dien-2-yl-1H-imidazole

C7H8N2 — CID 121420097

IUPAC5-buta-1,3-dien-2-yl-1H-imidazole
SMILESC=CC(=C)c1cnc[nH]1
InChIInChI=1S/C7H8N2/c1-3-6(2)7-4-8-5-9-7/h3-5H,1-2H2,(H,8,9)
InChIKeyLBSMTTYLZOXNPW-UHFFFAOYSA-N
MW120.15 g/mol
LogP1.61
Rot. Bonds2

About 5-buta-1,3-dien-2-yl-1H-imidazole

5-buta-1,3-dien-2-yl-1H-imidazole (PubChem CID 121420097) has the molecular formula C7H8N2 and a molecular weight of 120.15 g/mol. Its IUPAC name is 5-buta-1,3-dien-2-yl-1H-imidazole.

Molecular Properties

Compound Name5-buta-1,3-dien-2-yl-1H-imidazole
PubChem CID121420097
Molecular FormulaC7H8N2
Molecular Weight120.15 g/mol
Exact Mass120.07
IUPAC Name5-buta-1,3-dien-2-yl-1H-imidazole
SMILESC=CC(=C)c1cnc[nH]1
InChIInChI=1S/C7H8N2/c1-3-6(2)7-4-8-5-9-7/h3-5H,1-2H2,(H,8,9)
InChIKeyLBSMTTYLZOXNPW-UHFFFAOYSA-N
XLogP1.61
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.15
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-buta-1,3-dien-2-yl-1H-imidazole?
The IUPAC name of 5-buta-1,3-dien-2-yl-1H-imidazole (CID 121420097) is 5-buta-1,3-dien-2-yl-1H-imidazole.
What is the SMILES notation for 5-buta-1,3-dien-2-yl-1H-imidazole?
The canonical SMILES for 5-buta-1,3-dien-2-yl-1H-imidazole is C=CC(=C)c1cnc[nH]1.
What is the InChIKey of 5-buta-1,3-dien-2-yl-1H-imidazole?
The InChIKey is LBSMTTYLZOXNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2/c1-3-6(2)7-4-8-5-9-7/h3-5H,1-2H2,(H,8,9).
What are the key properties of 5-buta-1,3-dien-2-yl-1H-imidazole?
5-buta-1,3-dien-2-yl-1H-imidazole has a molecular weight of 120.15 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-buta-1,3-dien-2-yl-1H-imidazole is sourced from PubChem (CID 121420097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).