5-[(1Z)-buta-1,3-dienyl]-1,4-dimethylimidazole

C9H12N2 — CID 126581247

IUPAC5-[(1Z)-buta-1,3-dienyl]-1,4-dimethylimidazole
SMILESC=C/C=C\c1c(C)ncn1C
InChIInChI=1S/C9H12N2/c1-4-5-6-9-8(2)10-7-11(9)3/h4-7H,1H2,2-3H3/b6-5-
InChIKeyYXKMZKVSOBLOTE-WAYWQWQTSA-N
MW148.21 g/mol
LogP1.93
Rot. Bonds2

About 5-[(1Z)-buta-1,3-dienyl]-1,4-dimethylimidazole

5-[(1Z)-buta-1,3-dienyl]-1,4-dimethylimidazole (PubChem CID 126581247) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is 5-[(1Z)-buta-1,3-dienyl]-1,4-dimethylimidazole.

Molecular Properties

Compound Name5-[(1Z)-buta-1,3-dienyl]-1,4-dimethylimidazole
PubChem CID126581247
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name5-[(1Z)-buta-1,3-dienyl]-1,4-dimethylimidazole
SMILESC=C/C=C\c1c(C)ncn1C
InChIInChI=1S/C9H12N2/c1-4-5-6-9-8(2)10-7-11(9)3/h4-7H,1H2,2-3H3/b6-5-
InChIKeyYXKMZKVSOBLOTE-WAYWQWQTSA-N
XLogP1.93
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 51.93
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-[(1Z)-buta-1,3-dienyl]-1,4-dimethylimidazole?
The IUPAC name of 5-[(1Z)-buta-1,3-dienyl]-1,4-dimethylimidazole (CID 126581247) is 5-[(1Z)-buta-1,3-dienyl]-1,4-dimethylimidazole.
What is the SMILES notation for 5-[(1Z)-buta-1,3-dienyl]-1,4-dimethylimidazole?
The canonical SMILES for 5-[(1Z)-buta-1,3-dienyl]-1,4-dimethylimidazole is C=C/C=C\c1c(C)ncn1C.
What is the InChIKey of 5-[(1Z)-buta-1,3-dienyl]-1,4-dimethylimidazole?
The InChIKey is YXKMZKVSOBLOTE-WAYWQWQTSA-N. The full InChI is InChI=1S/C9H12N2/c1-4-5-6-9-8(2)10-7-11(9)3/h4-7H,1H2,2-3H3/b6-5-.
What are the key properties of 5-[(1Z)-buta-1,3-dienyl]-1,4-dimethylimidazole?
5-[(1Z)-buta-1,3-dienyl]-1,4-dimethylimidazole has a molecular weight of 148.21 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1Z)-buta-1,3-dienyl]-1,4-dimethylimidazole is sourced from PubChem (CID 126581247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).