(1-acetylcyclohexa-2,4-dien-1-yl)boronic acid

C8H11BO3 — CID 142702865

IUPAC(1-acetylcyclohexa-2,4-dien-1-yl)boronic acid
SMILESCC(=O)C1(B(O)O)C=CC=CC1
InChIInChI=1S/C8H11BO3/c1-7(10)8(9(11)12)5-3-2-4-6-8/h2-5,11-12H,6H2,1H3
InChIKeyJMOOQLHDQMSKRA-UHFFFAOYSA-N
MW165.98 g/mol
LogP0.30
Rot. Bonds2

About (1-acetylcyclohexa-2,4-dien-1-yl)boronic acid

(1-acetylcyclohexa-2,4-dien-1-yl)boronic acid (PubChem CID 142702865) has the molecular formula C8H11BO3 and a molecular weight of 165.98 g/mol. Its IUPAC name is (1-acetylcyclohexa-2,4-dien-1-yl)boronic acid.

Molecular Properties

Compound Name(1-acetylcyclohexa-2,4-dien-1-yl)boronic acid
PubChem CID142702865
Molecular FormulaC8H11BO3
Molecular Weight165.98 g/mol
Exact Mass166.08
IUPAC Name(1-acetylcyclohexa-2,4-dien-1-yl)boronic acid
SMILESCC(=O)C1(B(O)O)C=CC=CC1
InChIInChI=1S/C8H11BO3/c1-7(10)8(9(11)12)5-3-2-4-6-8/h2-5,11-12H,6H2,1H3
InChIKeyJMOOQLHDQMSKRA-UHFFFAOYSA-N
XLogP0.30
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.98
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1-acetylcyclohexa-2,4-dien-1-yl)boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-(hydroxymethyl)cyclohexa-2,4-dien-1-yl]ethanone
CID 141023556
1-(1-acetylcyclopenta-2,4-dien-1-yl)ethanone
CID 15072307
acetic acid;1-ethylcyclohexa-2,4-dien-1-amine
CID 53446414
dimethyl cyclohexa-2,4-diene-1,1-dicarboxylate
CID 12865894
(1-ethylcyclohexa-2,4-dien-1-yl) acetate
CID 70149319
1-(1-phenylcyclohexa-2,4-dien-1-yl)ethanone;4-pyridin-4-ylpyridine;hydrobromide
CID 174995639
N-[(1R)-1-ethenylcyclohexa-2,4-dien-1-yl]acetamide
CID 174428566
1-cyclohexylcyclohexa-2,4-dien-1-ol;propan-2-one
CID 161232949
1-[1-(2,3-dihydro-1H-benzimidazol-2-yl)cyclohexa-2,4-dien-1-yl]ethanone
CID 175668128
(1S)-1-[(2R)-2-hydroxy-3-oxobutan-2-yl]cyclohexa-2,4-diene-1-carbaldehyde
CID 97049623
[1-[1-[1-(1-acetyloxycyclohexa-2,4-dien-1-yl)ethyldiazenyl]ethyl]cyclohexa-2,4-dien-1-yl] acetate
CID 70023797
2-[(1-ethylcyclohexa-2,4-dien-1-yl)amino]-2-oxoacetic acid
CID 175514210

Frequently Asked Questions

What is the IUPAC name of (1-acetylcyclohexa-2,4-dien-1-yl)boronic acid?
The IUPAC name of (1-acetylcyclohexa-2,4-dien-1-yl)boronic acid (CID 142702865) is (1-acetylcyclohexa-2,4-dien-1-yl)boronic acid.
What is the SMILES notation for (1-acetylcyclohexa-2,4-dien-1-yl)boronic acid?
The canonical SMILES for (1-acetylcyclohexa-2,4-dien-1-yl)boronic acid is CC(=O)C1(B(O)O)C=CC=CC1.
What is the InChIKey of (1-acetylcyclohexa-2,4-dien-1-yl)boronic acid?
The InChIKey is JMOOQLHDQMSKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BO3/c1-7(10)8(9(11)12)5-3-2-4-6-8/h2-5,11-12H,6H2,1H3.
What are the key properties of (1-acetylcyclohexa-2,4-dien-1-yl)boronic acid?
(1-acetylcyclohexa-2,4-dien-1-yl)boronic acid has a molecular weight of 165.98 g/mol, XLogP of 0.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetylcyclohexa-2,4-dien-1-yl)boronic acid is sourced from PubChem (CID 142702865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).