5-bromo-1-(3-methylbuta-1,3-dien-2-yl)-2-prop-1-en-2-ylimidazole

C11H13BrN2 — CID 170968376

IUPAC5-bromo-1-(3-methylbuta-1,3-dien-2-yl)-2-prop-1-en-2-ylimidazole
SMILESC=C(C)C(=C)n1c(Br)cnc1C(=C)C
InChIInChI=1S/C11H13BrN2/c1-7(2)9(5)14-10(12)6-13-11(14)8(3)4/h6H,1,3,5H2,2,4H3
InChIKeyGVHKBBBAXWTLGM-UHFFFAOYSA-N
MW253.14 g/mol
LogP3.73
Rot. Bonds3

About 5-bromo-1-(3-methylbuta-1,3-dien-2-yl)-2-prop-1-en-2-ylimidazole

5-bromo-1-(3-methylbuta-1,3-dien-2-yl)-2-prop-1-en-2-ylimidazole (PubChem CID 170968376) has the molecular formula C11H13BrN2 and a molecular weight of 253.14 g/mol. Its IUPAC name is 5-bromo-1-(3-methylbuta-1,3-dien-2-yl)-2-prop-1-en-2-ylimidazole.

Molecular Properties

Compound Name5-bromo-1-(3-methylbuta-1,3-dien-2-yl)-2-prop-1-en-2-ylimidazole
PubChem CID170968376
Molecular FormulaC11H13BrN2
Molecular Weight253.14 g/mol
Exact Mass252.03
IUPAC Name5-bromo-1-(3-methylbuta-1,3-dien-2-yl)-2-prop-1-en-2-ylimidazole
SMILESC=C(C)C(=C)n1c(Br)cnc1C(=C)C
InChIInChI=1S/C11H13BrN2/c1-7(2)9(5)14-10(12)6-13-11(14)8(3)4/h6H,1,3,5H2,2,4H3
InChIKeyGVHKBBBAXWTLGM-UHFFFAOYSA-N
XLogP3.73
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-bromo-1-(3-methylbuta-1,3-dien-2-yl)-2-prop-1-en-2-ylimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-1-methyl-2-(propan-2-yl)-1H-imidazole
CID 58337022
(Z)-N-[3-bromo-8-(1-fluoroethenyl)-5H-imidazo[1,2-c][1,3]oxazin-7-yl]ethanimine
CID 177136647
7-ethenyl-5H-pyrrolo[1,2-a]imidazole
CID 91332711
5-Bromo-2-(2-fluoropropan-2-yl)-1-methylimidazole
CID 84787716
1-Methyl-2-prop-1-en-2-ylimidazole
CID 14531576
4-Bromo-2-ethyl-1-pentan-2-ylimidazole
CID 18516014
2-Ethyl-1-prop-1-en-2-ylimidazole
CID 20316196
1-Ethenyl-2-prop-1-en-2-ylimidazole
CID 22378595
1,3-Dimethyl-2-prop-1-en-2-ylimidazol-1-ium
CID 54098855
2-Methyl-1-(2-methylprop-2-enyl)imidazole
CID 63810664
2-Ethyl-1-(2-methylprop-2-enyl)imidazole
CID 63810675
1-Propan-2-yl-2-prop-2-enylimidazole
CID 67164281

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(3-methylbuta-1,3-dien-2-yl)-2-prop-1-en-2-ylimidazole?
The IUPAC name of 5-bromo-1-(3-methylbuta-1,3-dien-2-yl)-2-prop-1-en-2-ylimidazole (CID 170968376) is 5-bromo-1-(3-methylbuta-1,3-dien-2-yl)-2-prop-1-en-2-ylimidazole.
What is the SMILES notation for 5-bromo-1-(3-methylbuta-1,3-dien-2-yl)-2-prop-1-en-2-ylimidazole?
The canonical SMILES for 5-bromo-1-(3-methylbuta-1,3-dien-2-yl)-2-prop-1-en-2-ylimidazole is C=C(C)C(=C)n1c(Br)cnc1C(=C)C.
What is the InChIKey of 5-bromo-1-(3-methylbuta-1,3-dien-2-yl)-2-prop-1-en-2-ylimidazole?
The InChIKey is GVHKBBBAXWTLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2/c1-7(2)9(5)14-10(12)6-13-11(14)8(3)4/h6H,1,3,5H2,2,4H3.
What are the key properties of 5-bromo-1-(3-methylbuta-1,3-dien-2-yl)-2-prop-1-en-2-ylimidazole?
5-bromo-1-(3-methylbuta-1,3-dien-2-yl)-2-prop-1-en-2-ylimidazole has a molecular weight of 253.14 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(3-methylbuta-1,3-dien-2-yl)-2-prop-1-en-2-ylimidazole is sourced from PubChem (CID 170968376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).