4-[(1Z)-buta-1,3-dienyl]-2,5-dimethyl-1H-imidazole;ethane

C11H18N2 — CID 143037368

IUPAC4-[(1Z)-buta-1,3-dienyl]-2,5-dimethyl-1H-imidazole;ethane
SMILESC=C/C=C\c1nc(C)[nH]c1C.CC
InChIInChI=1S/C9H12N2.C2H6/c1-4-5-6-9-7(2)10-8(3)11-9;1-2/h4-6H,1H2,2-3H3,(H,10,11);1-2H3/b6-5-;
InChIKeyNKYZKMVBENEKNK-YSMBQZINSA-N
MW178.28 g/mol
LogP3.25
Rot. Bonds2

About 4-[(1Z)-buta-1,3-dienyl]-2,5-dimethyl-1H-imidazole;ethane

4-[(1Z)-buta-1,3-dienyl]-2,5-dimethyl-1H-imidazole;ethane (PubChem CID 143037368) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is 4-[(1Z)-buta-1,3-dienyl]-2,5-dimethyl-1H-imidazole;ethane.

Molecular Properties

Compound Name4-[(1Z)-buta-1,3-dienyl]-2,5-dimethyl-1H-imidazole;ethane
PubChem CID143037368
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name4-[(1Z)-buta-1,3-dienyl]-2,5-dimethyl-1H-imidazole;ethane
SMILESC=C/C=C\c1nc(C)[nH]c1C.CC
InChIInChI=1S/C9H12N2.C2H6/c1-4-5-6-9-7(2)10-8(3)11-9;1-2/h4-6H,1H2,2-3H3,(H,10,11);1-2H3/b6-5-;
InChIKeyNKYZKMVBENEKNK-YSMBQZINSA-N
XLogP3.25
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-methyl-1,2-oxazole
CID 143245837
4-[(1Z)-buta-1,3-dienyl]-N-ethyl-5-methyl-N-(3-methylbutyl)-1H-imidazol-2-amine
CID 143189850
4-[(1Z)-buta-1,3-dienyl]-5-methyl-2-propan-2-yl-1,3-thiazole
CID 148716606
1-(1H-benzimidazol-2-yl)-3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]thiourea
CID 18529381
4-[(1Z)-buta-1,3-dienyl]-2-iodo-5-methyl-1,3-thiazole
CID 126737609
4-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1H-imidazol-2-one;ethane
CID 170584142
5-[(1Z)-buta-1,3-dienyl]-2,4-dimethyl-1,3-thiazole;ethane
CID 143165209
6-[(1Z)-buta-1,3-dienyl]-5-methylpyridin-3-amine;ethane
CID 176696462
2-[(1Z)-buta-1,3-dienyl]-3-methyl-6-(4-methylphenyl)pyridine
CID 144569411
acetylene;3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-methyl-1H-indol-2-ol;3-methylpyridine
CID 143131585
4-[(1Z)-buta-1,3-dienyl]-5-methyl-2-(4-methylphenyl)-1,3-thiazole
CID 143688553
2,5-bis[(1Z)-buta-1,3-dienyl]-1,3,4-trimethylpyrrole
CID 134478719

Frequently Asked Questions

What is the IUPAC name of 4-[(1Z)-buta-1,3-dienyl]-2,5-dimethyl-1H-imidazole;ethane?
The IUPAC name of 4-[(1Z)-buta-1,3-dienyl]-2,5-dimethyl-1H-imidazole;ethane (CID 143037368) is 4-[(1Z)-buta-1,3-dienyl]-2,5-dimethyl-1H-imidazole;ethane.
What is the SMILES notation for 4-[(1Z)-buta-1,3-dienyl]-2,5-dimethyl-1H-imidazole;ethane?
The canonical SMILES for 4-[(1Z)-buta-1,3-dienyl]-2,5-dimethyl-1H-imidazole;ethane is C=C/C=C\c1nc(C)[nH]c1C.CC.
What is the InChIKey of 4-[(1Z)-buta-1,3-dienyl]-2,5-dimethyl-1H-imidazole;ethane?
The InChIKey is NKYZKMVBENEKNK-YSMBQZINSA-N. The full InChI is InChI=1S/C9H12N2.C2H6/c1-4-5-6-9-7(2)10-8(3)11-9;1-2/h4-6H,1H2,2-3H3,(H,10,11);1-2H3/b6-5-;.
What are the key properties of 4-[(1Z)-buta-1,3-dienyl]-2,5-dimethyl-1H-imidazole;ethane?
4-[(1Z)-buta-1,3-dienyl]-2,5-dimethyl-1H-imidazole;ethane has a molecular weight of 178.28 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1Z)-buta-1,3-dienyl]-2,5-dimethyl-1H-imidazole;ethane is sourced from PubChem (CID 143037368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).