3-phenylprop-1-en-2-ylboronic acid

C9H11BO2 — CID 139035247

IUPAC3-phenylprop-1-en-2-ylboronic acid
SMILESC=C(Cc1ccccc1)B(O)O
InChIInChI=1S/C9H11BO2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-6,11-12H,1,7H2
InChIKeyLVMAGNMVCYHENH-UHFFFAOYSA-N
MW162.00 g/mol
LogP0.80
Rot. Bonds3

About 3-phenylprop-1-en-2-ylboronic acid

3-phenylprop-1-en-2-ylboronic acid (PubChem CID 139035247) has the molecular formula C9H11BO2 and a molecular weight of 162.00 g/mol. Its IUPAC name is 3-phenylprop-1-en-2-ylboronic acid.

Molecular Properties

Compound Name3-phenylprop-1-en-2-ylboronic acid
PubChem CID139035247
Molecular FormulaC9H11BO2
Molecular Weight162.00 g/mol
Exact Mass162.09
IUPAC Name3-phenylprop-1-en-2-ylboronic acid
SMILESC=C(Cc1ccccc1)B(O)O
InChIInChI=1S/C9H11BO2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-6,11-12H,1,7H2
InChIKeyLVMAGNMVCYHENH-UHFFFAOYSA-N
XLogP0.80
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.00
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methylidenebutylbenzene
CID 10964655
bis(3-methylbutan-2-yl)-(3-phenylprop-1-en-2-yl)borane
CID 134903913
2,4-dibenzylpenta-1,4-dien-3-ol
CID 102034029
3-benzylbut-3-en-1-ol
CID 22764430
trimethyl(3-phenylprop-1-en-2-yl)silane
CID 530293
formaldehyde;2-phenylacetic acid
CID 70638018
2-benzyl-N,N-dimethylprop-2-enamide
CID 67100318
sodium;2-benzylprop-2-enoic acid;hydride
CID 174441336
[(E)-2,3-dichloro-4-phenylbut-2-enyl]benzene
CID 10588550
1,3-diphenylpropan-2-ylidenezirconium(2+)
CID 22171883
1,4-diphenylbut-2-ene-2,3-diamine
CID 67744417
1,3-diphenyl(213C)propan-2-one
CID 100945080

Frequently Asked Questions

What is the IUPAC name of 3-phenylprop-1-en-2-ylboronic acid?
The IUPAC name of 3-phenylprop-1-en-2-ylboronic acid (CID 139035247) is 3-phenylprop-1-en-2-ylboronic acid.
What is the SMILES notation for 3-phenylprop-1-en-2-ylboronic acid?
The canonical SMILES for 3-phenylprop-1-en-2-ylboronic acid is C=C(Cc1ccccc1)B(O)O.
What is the InChIKey of 3-phenylprop-1-en-2-ylboronic acid?
The InChIKey is LVMAGNMVCYHENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BO2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-6,11-12H,1,7H2.
What are the key properties of 3-phenylprop-1-en-2-ylboronic acid?
3-phenylprop-1-en-2-ylboronic acid has a molecular weight of 162.00 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylprop-1-en-2-ylboronic acid is sourced from PubChem (CID 139035247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).