imidazol-1-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone

C16H19BN2O3 — CID 175068072

IUPACimidazol-1-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
SMILESCC1(C)OB(c2ccc(C(=O)n3ccnc3)cc2)OC1(C)C
InChIInChI=1S/C16H19BN2O3/c1-15(2)16(3,4)22-17(21-15)13-7-5-12(6-8-13)14(20)19-10-9-18-11-19/h5-11H,1-4H3
InChIKeyDFLYJRLFYZJRHA-UHFFFAOYSA-N
MW298.15 g/mol
LogP1.87
Rot. Bonds2

About imidazol-1-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone

imidazol-1-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone (PubChem CID 175068072) has the molecular formula C16H19BN2O3 and a molecular weight of 298.15 g/mol. Its IUPAC name is imidazol-1-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone.

Molecular Properties

Compound Nameimidazol-1-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
PubChem CID175068072
Molecular FormulaC16H19BN2O3
Molecular Weight298.15 g/mol
Exact Mass298.15
IUPAC Nameimidazol-1-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
SMILESCC1(C)OB(c2ccc(C(=O)n3ccnc3)cc2)OC1(C)C
InChIInChI=1S/C16H19BN2O3/c1-15(2)16(3,4)22-17(21-15)13-7-5-12(6-8-13)14(20)19-10-9-18-11-19/h5-11H,1-4H3
InChIKeyDFLYJRLFYZJRHA-UHFFFAOYSA-N
XLogP1.87
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.15
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] imidazole-1-carboxylate
CID 175068132
1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione
CID 68776148
hydron;imidazol-1-yl(phenyl)methanone
CID 131844425
(4-ethenylphenyl)-imidazol-1-ylmethanone
CID 140908417
N-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 71113879
imidazol-1-yl-(4-pyridin-2-ylphenyl)methanone
CID 110464843
molecular hydrogen;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 176565581
imidazol-1-yl-[4-(4-octylphenyl)phenyl]methanone
CID 15951830
imidazol-1-yl-(2-methylpyrazol-3-yl)methanone
CID 95927860
2-hydroxy-2-[4-(imidazole-1-carbonyl)phenyl]-2-phenylacetaldehyde
CID 139783535
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 142321910
N-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 57415689

Frequently Asked Questions

What is the IUPAC name of imidazol-1-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The IUPAC name of imidazol-1-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone (CID 175068072) is imidazol-1-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone.
What is the SMILES notation for imidazol-1-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The canonical SMILES for imidazol-1-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone is CC1(C)OB(c2ccc(C(=O)n3ccnc3)cc2)OC1(C)C.
What is the InChIKey of imidazol-1-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The InChIKey is DFLYJRLFYZJRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BN2O3/c1-15(2)16(3,4)22-17(21-15)13-7-5-12(6-8-13)14(20)19-10-9-18-11-19/h5-11H,1-4H3.
What are the key properties of imidazol-1-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
imidazol-1-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone has a molecular weight of 298.15 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for imidazol-1-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone is sourced from PubChem (CID 175068072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).