phenyl(propyl)borinic acid

C9H13BO — CID 58414002

IUPACphenyl(propyl)borinic acid
SMILESCCCB(O)c1ccccc1
InChIInChI=1S/C9H13BO/c1-2-8-10(11)9-6-4-3-5-7-9/h3-7,11H,2,8H2,1H3
InChIKeyUILMMZUSGNPRGM-UHFFFAOYSA-N
MW148.01 g/mol
LogP1.29
Rot. Bonds3

About phenyl(propyl)borinic acid

phenyl(propyl)borinic acid (PubChem CID 58414002) has the molecular formula C9H13BO and a molecular weight of 148.01 g/mol. Its IUPAC name is phenyl(propyl)borinic acid.

Molecular Properties

Compound Namephenyl(propyl)borinic acid
PubChem CID58414002
Molecular FormulaC9H13BO
Molecular Weight148.01 g/mol
Exact Mass148.11
IUPAC Namephenyl(propyl)borinic acid
SMILESCCCB(O)c1ccccc1
InChIInChI=1S/C9H13BO/c1-2-8-10(11)9-6-4-3-5-7-9/h3-7,11H,2,8H2,1H3
InChIKeyUILMMZUSGNPRGM-UHFFFAOYSA-N
XLogP1.29
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.01
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;phenylboronic acid
CID 54560949
ethoxy(phenyl)borinic acid
CID 67134240
pentan-2-ylperoxy(phenyl)borinic acid
CID 176889435
(4-methylphenyl)-phenylborinic acid
CID 143940886
benzene;methanol;naphthalene;propane
CID 159585555
3-phenylpentan-3-ylstibane
CID 173061066
phenylboronic acid;propan-2-one
CID 175374589
diphenylborinic acid;ethane;phenylboronic acid
CID 158022029
phenyl(propan-2-yl)borinic acid
CID 89097943
(Z)-N-dipropylboranyl-1-phenylpropan-1-imine
CID 127258245
ethene;propan-1-ol;toluene
CID 20565327
ethanol;naphthalene
CID 91408804

Frequently Asked Questions

What is the IUPAC name of phenyl(propyl)borinic acid?
The IUPAC name of phenyl(propyl)borinic acid (CID 58414002) is phenyl(propyl)borinic acid.
What is the SMILES notation for phenyl(propyl)borinic acid?
The canonical SMILES for phenyl(propyl)borinic acid is CCCB(O)c1ccccc1.
What is the InChIKey of phenyl(propyl)borinic acid?
The InChIKey is UILMMZUSGNPRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BO/c1-2-8-10(11)9-6-4-3-5-7-9/h3-7,11H,2,8H2,1H3.
What are the key properties of phenyl(propyl)borinic acid?
phenyl(propyl)borinic acid has a molecular weight of 148.01 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl(propyl)borinic acid is sourced from PubChem (CID 58414002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).