[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]boronic acid

C13H17BN2O2 — CID 54970782

IUPAC[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]boronic acid
SMILESCC(C)c1nccn1Cc1cccc(B(O)O)c1
InChIInChI=1S/C13H17BN2O2/c1-10(2)13-15-6-7-16(13)9-11-4-3-5-12(8-11)14(17)18/h3-8,10,17-18H,9H2,1-2H3
InChIKeyCONKGOUPGJNEIL-UHFFFAOYSA-N
MW244.10 g/mol
LogP0.73
Rot. Bonds4

About [3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]boronic acid

[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]boronic acid (PubChem CID 54970782) has the molecular formula C13H17BN2O2 and a molecular weight of 244.10 g/mol. Its IUPAC name is [3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]boronic acid
PubChem CID54970782
Molecular FormulaC13H17BN2O2
Molecular Weight244.10 g/mol
Exact Mass244.14
IUPAC Name[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]boronic acid
SMILESCC(C)c1nccn1Cc1cccc(B(O)O)c1
InChIInChI=1S/C13H17BN2O2/c1-10(2)13-15-6-7-16(13)9-11-4-3-5-12(8-11)14(17)18/h3-8,10,17-18H,9H2,1-2H3
InChIKeyCONKGOUPGJNEIL-UHFFFAOYSA-N
XLogP0.73
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.10
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]boronic acid?
The IUPAC name of [3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]boronic acid (CID 54970782) is [3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]boronic acid.
What is the SMILES notation for [3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]boronic acid?
The canonical SMILES for [3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]boronic acid is CC(C)c1nccn1Cc1cccc(B(O)O)c1.
What is the InChIKey of [3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]boronic acid?
The InChIKey is CONKGOUPGJNEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BN2O2/c1-10(2)13-15-6-7-16(13)9-11-4-3-5-12(8-11)14(17)18/h3-8,10,17-18H,9H2,1-2H3.
What are the key properties of [3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]boronic acid?
[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]boronic acid has a molecular weight of 244.10 g/mol, XLogP of 0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]boronic acid is sourced from PubChem (CID 54970782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).