(4-acetylphenyl)boronic acid;molecular hydrogen

C8H13BO3 — CID 143678764

IUPAC(4-acetylphenyl)boronic acid;molecular hydrogen
SMILESCC(=O)c1ccc(B(O)O)cc1.[H][H].[H][H]
InChIInChI=1S/C8H9BO3.2H2/c1-6(10)7-2-4-8(5-3-7)9(11)12;;/h2-5,11-12H,1H3;2*1H
InChIKeyKSNKSAPMKFSKDB-UHFFFAOYSA-N
MW168.00 g/mol
LogP0.06
Rot. Bonds2

About (4-acetylphenyl)boronic acid;molecular hydrogen

(4-acetylphenyl)boronic acid;molecular hydrogen (PubChem CID 143678764) has the molecular formula C8H13BO3 and a molecular weight of 168.00 g/mol. Its IUPAC name is (4-acetylphenyl)boronic acid;molecular hydrogen.

Molecular Properties

Compound Name(4-acetylphenyl)boronic acid;molecular hydrogen
PubChem CID143678764
Molecular FormulaC8H13BO3
Molecular Weight168.00 g/mol
Exact Mass168.10
IUPAC Name(4-acetylphenyl)boronic acid;molecular hydrogen
SMILESCC(=O)c1ccc(B(O)O)cc1.[H][H].[H][H]
InChIInChI=1S/C8H9BO3.2H2/c1-6(10)7-2-4-8(5-3-7)9(11)12;;/h2-5,11-12H,1H3;2*1H
InChIKeyKSNKSAPMKFSKDB-UHFFFAOYSA-N
XLogP0.06
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.00
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-acetylphenyl)ethanone;methane
CID 159515104
1-(4-methylphenyl)ethanone;phenylboronic acid;1-(4-phenylphenyl)ethanone
CID 165094537
ethane;[4-(methylcarbamoyl)phenyl]boronic acid
CID 145286024
[4-[[4-(dimethylcarbamoyl)phenyl]methyl]phenyl]boronic acid;molecular hydrogen
CID 160940666
ethane;molecular hydrogen;1-phenylethanone
CID 143067772
phenylboronic acid;propan-2-one
CID 175374589
[4-(2-hydroxyacetyl)phenyl]boronic acid
CID 67818650
4-acetyl(11C)benzoic acid
CID 11205952
1-(4-hydroxyphenyl)(211C)ethanone
CID 177408736
[4-(4-carbamoylphenyl)phenyl]boronic acid
CID 141067986
[4-(2-oxopropyl)phenyl]boronic acid
CID 74788275
1-(4-hydroxyphenyl)ethanone;phosphane
CID 145192657

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl)boronic acid;molecular hydrogen?
The IUPAC name of (4-acetylphenyl)boronic acid;molecular hydrogen (CID 143678764) is (4-acetylphenyl)boronic acid;molecular hydrogen.
What is the SMILES notation for (4-acetylphenyl)boronic acid;molecular hydrogen?
The canonical SMILES for (4-acetylphenyl)boronic acid;molecular hydrogen is CC(=O)c1ccc(B(O)O)cc1.[H][H].[H][H].
What is the InChIKey of (4-acetylphenyl)boronic acid;molecular hydrogen?
The InChIKey is KSNKSAPMKFSKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BO3.2H2/c1-6(10)7-2-4-8(5-3-7)9(11)12;;/h2-5,11-12H,1H3;2*1H.
What are the key properties of (4-acetylphenyl)boronic acid;molecular hydrogen?
(4-acetylphenyl)boronic acid;molecular hydrogen has a molecular weight of 168.00 g/mol, XLogP of 0.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl)boronic acid;molecular hydrogen is sourced from PubChem (CID 143678764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).