phenylboronic acid;propan-2-one

C9H13BO3 — CID 175374589

IUPACphenylboronic acid;propan-2-one
SMILESCC(C)=O.OB(O)c1ccccc1
InChIInChI=1S/C6H7BO2.C3H6O/c8-7(9)6-4-2-1-3-5-6;1-3(2)4/h1-5,8-9H;1-2H3
InChIKeyXIIGPHQIZSWYOM-UHFFFAOYSA-N
MW180.01 g/mol
LogP-0.04
Rot. Bonds1

About phenylboronic acid;propan-2-one

phenylboronic acid;propan-2-one (PubChem CID 175374589) has the molecular formula C9H13BO3 and a molecular weight of 180.01 g/mol. Its IUPAC name is phenylboronic acid;propan-2-one.

Molecular Properties

Compound Namephenylboronic acid;propan-2-one
PubChem CID175374589
Molecular FormulaC9H13BO3
Molecular Weight180.01 g/mol
Exact Mass180.10
IUPAC Namephenylboronic acid;propan-2-one
SMILESCC(C)=O.OB(O)c1ccccc1
InChIInChI=1S/C6H7BO2.C3H6O/c8-7(9)6-4-2-1-3-5-6;1-3(2)4/h1-5,8-9H;1-2H3
InChIKeyXIIGPHQIZSWYOM-UHFFFAOYSA-N
XLogP-0.04
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.01
LogP ≤ 5-0.04
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

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3-aminoprop-2-enamide;phenylboronic acid
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CID 160947714
methane;naphthalene;propan-2-one
CID 159038766
bis(1,1'-biphenyl);ethane;iodobenzene;methane;methanol;methyl acetate;phenylboronic acid
CID 158699247
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Frequently Asked Questions

What is the IUPAC name of phenylboronic acid;propan-2-one?
The IUPAC name of phenylboronic acid;propan-2-one (CID 175374589) is phenylboronic acid;propan-2-one.
What is the SMILES notation for phenylboronic acid;propan-2-one?
The canonical SMILES for phenylboronic acid;propan-2-one is CC(C)=O.OB(O)c1ccccc1.
What is the InChIKey of phenylboronic acid;propan-2-one?
The InChIKey is XIIGPHQIZSWYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BO2.C3H6O/c8-7(9)6-4-2-1-3-5-6;1-3(2)4/h1-5,8-9H;1-2H3.
What are the key properties of phenylboronic acid;propan-2-one?
phenylboronic acid;propan-2-one has a molecular weight of 180.01 g/mol, XLogP of -0.04, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenylboronic acid;propan-2-one is sourced from PubChem (CID 175374589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).