2-but-2-enyl-6-(1H-imidazol-2-yl)-1H-benzimidazole

C14H14N4 — CID 85452069

IUPAC2-but-2-enyl-6-(1H-imidazol-2-yl)-1H-benzimidazole
SMILESCC=CCc1nc2ccc(-c3ncc[nH]3)cc2[nH]1
InChIInChI=1S/C14H14N4/c1-2-3-4-13-17-11-6-5-10(9-12(11)18-13)14-15-7-8-16-14/h2-3,5-9H,4H2,1H3,(H,15,16)(H,17,18)
InChIKeyWZBYMUBCEZIIKH-UHFFFAOYSA-N
MW238.29 g/mol
LogP3.07
Rot. Bonds3

About 2-but-2-enyl-6-(1H-imidazol-2-yl)-1H-benzimidazole

2-but-2-enyl-6-(1H-imidazol-2-yl)-1H-benzimidazole (PubChem CID 85452069) has the molecular formula C14H14N4 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-but-2-enyl-6-(1H-imidazol-2-yl)-1H-benzimidazole.

Molecular Properties

Compound Name2-but-2-enyl-6-(1H-imidazol-2-yl)-1H-benzimidazole
PubChem CID85452069
Molecular FormulaC14H14N4
Molecular Weight238.29 g/mol
Exact Mass238.12
IUPAC Name2-but-2-enyl-6-(1H-imidazol-2-yl)-1H-benzimidazole
SMILESCC=CCc1nc2ccc(-c3ncc[nH]3)cc2[nH]1
InChIInChI=1S/C14H14N4/c1-2-3-4-13-17-11-6-5-10(9-12(11)18-13)14-15-7-8-16-14/h2-3,5-9H,4H2,1H3,(H,15,16)(H,17,18)
InChIKeyWZBYMUBCEZIIKH-UHFFFAOYSA-N
XLogP3.07
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(1H-imidazol-2-yl)-2-[2-[6-(1H-imidazol-2-yl)-1H-benzimidazol-2-yl]ethenyl]-1H-benzimidazole
CID 54074890
6-(1H-imidazol-2-yl)-2-[2-[6-(1H-imidazol-2-yl)-1H-benzimidazol-2-yl]propan-2-yl]-1H-benzimidazole
CID 141084129
2-[2-ethyl-4-[6-(1H-imidazol-2-yl)-1H-benzimidazol-2-yl]butyl]-6-(1H-imidazol-2-yl)-1H-benzimidazole
CID 23368615
6-(1H-imidazol-2-yl)-2-[5-[6-(1H-imidazol-2-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-2-yl]-1H-benzimidazole
CID 10410486
6-(1H-imidazol-2-yl)-2-[2-[6-(1H-imidazol-2-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]-1H-benzimidazole
CID 141117816
6-(3H-benzimidazol-5-yl)-2-pent-2-enyl-1H-benzimidazole
CID 54501335
5-(1H-imidazol-2-yl)-2H-benzotriazole
CID 90983409
[4-[5-[4-[6-(1H-imidazol-2-yl)-1H-benzimidazole-2-carbonyl]phenyl]-1-methylpyrrol-2-yl]phenyl]-[6-(1H-imidazol-2-yl)-1H-benzimidazol-2-yl]methanone
CID 11456512
[6-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]methanol
CID 816966
2-(3,4-dimethylphenyl)-1H-imidazole
CID 12622727
4-(1H-imidazol-2-yl)benzene-1,2-diamine
CID 19101595
ethane;2-naphthalen-2-yl-1H-imidazole
CID 145111016

Frequently Asked Questions

What is the IUPAC name of 2-but-2-enyl-6-(1H-imidazol-2-yl)-1H-benzimidazole?
The IUPAC name of 2-but-2-enyl-6-(1H-imidazol-2-yl)-1H-benzimidazole (CID 85452069) is 2-but-2-enyl-6-(1H-imidazol-2-yl)-1H-benzimidazole.
What is the SMILES notation for 2-but-2-enyl-6-(1H-imidazol-2-yl)-1H-benzimidazole?
The canonical SMILES for 2-but-2-enyl-6-(1H-imidazol-2-yl)-1H-benzimidazole is CC=CCc1nc2ccc(-c3ncc[nH]3)cc2[nH]1.
What is the InChIKey of 2-but-2-enyl-6-(1H-imidazol-2-yl)-1H-benzimidazole?
The InChIKey is WZBYMUBCEZIIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4/c1-2-3-4-13-17-11-6-5-10(9-12(11)18-13)14-15-7-8-16-14/h2-3,5-9H,4H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-but-2-enyl-6-(1H-imidazol-2-yl)-1H-benzimidazole?
2-but-2-enyl-6-(1H-imidazol-2-yl)-1H-benzimidazole has a molecular weight of 238.29 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-enyl-6-(1H-imidazol-2-yl)-1H-benzimidazole is sourced from PubChem (CID 85452069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).