5-ethyl-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-imidazole

C13H21BN2O2 — CID 165471557

IUPAC5-ethyl-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-imidazole
SMILESCCc1cnc(/C=C/B2OC(C)(C)C(C)(C)O2)[nH]1
InChIInChI=1S/C13H21BN2O2/c1-6-10-9-15-11(16-10)7-8-14-17-12(2,3)13(4,5)18-14/h7-9H,6H2,1-5H3,(H,15,16)/b8-7+
InChIKeyISTONXZRAPBCNB-BQYQJAHWSA-N
MW248.13 g/mol
LogP2.62
Rot. Bonds3

About 5-ethyl-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-imidazole

5-ethyl-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-imidazole (PubChem CID 165471557) has the molecular formula C13H21BN2O2 and a molecular weight of 248.13 g/mol. Its IUPAC name is 5-ethyl-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-imidazole.

Molecular Properties

Compound Name5-ethyl-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-imidazole
PubChem CID165471557
Molecular FormulaC13H21BN2O2
Molecular Weight248.13 g/mol
Exact Mass248.17
IUPAC Name5-ethyl-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-imidazole
SMILESCCc1cnc(/C=C/B2OC(C)(C)C(C)(C)O2)[nH]1
InChIInChI=1S/C13H21BN2O2/c1-6-10-9-15-11(16-10)7-8-14-17-12(2,3)13(4,5)18-14/h7-9H,6H2,1-5H3,(H,15,16)/b8-7+
InChIKeyISTONXZRAPBCNB-BQYQJAHWSA-N
XLogP2.62
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.13
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-propyl-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 57416758
N,N-dimethyl-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-2-amine
CID 175136228
4-propyl-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 57416755
3-methyl-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]imidazo[4,5-b]pyridine
CID 74890228
3-ethyl-2-fluoro-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 74889199
2-ethyl-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 57416551
3-methyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine-2-carboxylic acid
CID 74888533
N-(1-ethylpyrazol-4-yl)-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrimidin-2-amine
CID 90435320
2-[4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]ethanamine
CID 68761585
5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyridin-2-one
CID 74789121
5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3-thiazole
CID 165471184
2,5-dimethyl-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrrole
CID 165468769

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-imidazole?
The IUPAC name of 5-ethyl-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-imidazole (CID 165471557) is 5-ethyl-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-imidazole.
What is the SMILES notation for 5-ethyl-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-imidazole?
The canonical SMILES for 5-ethyl-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-imidazole is CCc1cnc(/C=C/B2OC(C)(C)C(C)(C)O2)[nH]1.
What is the InChIKey of 5-ethyl-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-imidazole?
The InChIKey is ISTONXZRAPBCNB-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H21BN2O2/c1-6-10-9-15-11(16-10)7-8-14-17-12(2,3)13(4,5)18-14/h7-9H,6H2,1-5H3,(H,15,16)/b8-7+.
What are the key properties of 5-ethyl-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-imidazole?
5-ethyl-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-imidazole has a molecular weight of 248.13 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-imidazole is sourced from PubChem (CID 165471557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).