benzoic acid;(4-methylphenyl)boronic acid

C14H15BO4 — CID 159146186

IUPACbenzoic acid;(4-methylphenyl)boronic acid
SMILESCc1ccc(B(O)O)cc1.O=C(O)c1ccccc1
InChIInChI=1S/C7H9BO2.C7H6O2/c1-6-2-4-7(5-3-6)8(9)10;8-7(9)6-4-2-1-3-5-6/h2-5,9-10H,1H3;1-5H,(H,8,9)
InChIKeyKISBITQVWHMFOC-UHFFFAOYSA-N
MW258.08 g/mol
LogP1.06
Rot. Bonds2

About benzoic acid;(4-methylphenyl)boronic acid

benzoic acid;(4-methylphenyl)boronic acid (PubChem CID 159146186) has the molecular formula C14H15BO4 and a molecular weight of 258.08 g/mol. Its IUPAC name is benzoic acid;(4-methylphenyl)boronic acid.

Molecular Properties

Compound Namebenzoic acid;(4-methylphenyl)boronic acid
PubChem CID159146186
Molecular FormulaC14H15BO4
Molecular Weight258.08 g/mol
Exact Mass258.11
IUPAC Namebenzoic acid;(4-methylphenyl)boronic acid
SMILESCc1ccc(B(O)O)cc1.O=C(O)c1ccccc1
InChIInChI=1S/C7H9BO2.C7H6O2/c1-6-2-4-7(5-3-6)8(9)10;8-7(9)6-4-2-1-3-5-6/h2-5,9-10H,1H3;1-5H,(H,8,9)
InChIKeyKISBITQVWHMFOC-UHFFFAOYSA-N
XLogP1.06
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.08
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzoic acid;4-methylbenzoic acid
CID 71272637
ethane;(4-methylphenyl)boronic acid;1,4-xylene
CID 160827114
benzoic acid;4-methylaniline
CID 86190446
1-(4-methylphenyl)ethanone;phenylboronic acid;1-(4-phenylphenyl)ethanone
CID 165094537
indigane;4-methylbenzoic acid
CID 173230327
alumane;4-methylbenzoic acid
CID 173230362
CID 158355468
CID 158355468
sodium 4-methylbenzoic acid
CID 164511663
benzoic acid;methanol
CID 67901482
bromobenzene;4-methylbenzoic acid
CID 175243849
anthracene;4-methylbenzoic acid
CID 175030135
cobalt;methane;4-methylbenzoic acid;terephthalic acid;1,4-xylene
CID 158793119

Frequently Asked Questions

What is the IUPAC name of benzoic acid;(4-methylphenyl)boronic acid?
The IUPAC name of benzoic acid;(4-methylphenyl)boronic acid (CID 159146186) is benzoic acid;(4-methylphenyl)boronic acid.
What is the SMILES notation for benzoic acid;(4-methylphenyl)boronic acid?
The canonical SMILES for benzoic acid;(4-methylphenyl)boronic acid is Cc1ccc(B(O)O)cc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;(4-methylphenyl)boronic acid?
The InChIKey is KISBITQVWHMFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BO2.C7H6O2/c1-6-2-4-7(5-3-6)8(9)10;8-7(9)6-4-2-1-3-5-6/h2-5,9-10H,1H3;1-5H,(H,8,9).
What are the key properties of benzoic acid;(4-methylphenyl)boronic acid?
benzoic acid;(4-methylphenyl)boronic acid has a molecular weight of 258.08 g/mol, XLogP of 1.06, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;(4-methylphenyl)boronic acid is sourced from PubChem (CID 159146186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).