[3-(3-pyridin-3-ylbut-2-en-2-yl)phenyl]boronic acid

C15H16BNO2 — CID 175457370

IUPAC[3-(3-pyridin-3-ylbut-2-en-2-yl)phenyl]boronic acid
SMILESCC(=C(C)c1cccc(B(O)O)c1)c1cccnc1
InChIInChI=1S/C15H16BNO2/c1-11(12(2)14-6-4-8-17-10-14)13-5-3-7-15(9-13)16(18)19/h3-10,18-19H,1-2H3
InChIKeyAOKVNBSCCFNLAJ-UHFFFAOYSA-N
MW253.11 g/mol
LogP1.71
Rot. Bonds3

About [3-(3-pyridin-3-ylbut-2-en-2-yl)phenyl]boronic acid

[3-(3-pyridin-3-ylbut-2-en-2-yl)phenyl]boronic acid (PubChem CID 175457370) has the molecular formula C15H16BNO2 and a molecular weight of 253.11 g/mol. Its IUPAC name is [3-(3-pyridin-3-ylbut-2-en-2-yl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-(3-pyridin-3-ylbut-2-en-2-yl)phenyl]boronic acid
PubChem CID175457370
Molecular FormulaC15H16BNO2
Molecular Weight253.11 g/mol
Exact Mass253.13
IUPAC Name[3-(3-pyridin-3-ylbut-2-en-2-yl)phenyl]boronic acid
SMILESCC(=C(C)c1cccc(B(O)O)c1)c1cccnc1
InChIInChI=1S/C15H16BNO2/c1-11(12(2)14-6-4-8-17-10-14)13-5-3-7-15(9-13)16(18)19/h3-10,18-19H,1-2H3
InChIKeyAOKVNBSCCFNLAJ-UHFFFAOYSA-N
XLogP1.71
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.11
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [3-(3-pyridin-3-ylbut-2-en-2-yl)phenyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-dimethylbutane-2,3-diol;pyridin-3-ylboronic acid
CID 162238895
1-pyridin-3-ylethanethione
CID 11815891
bromomethane;3-methylpyridine;pyridin-3-ylboronic acid
CID 159846094
3-[(Z)-but-2-en-2-yl]pyridine
CID 101055092
(E)-1-pyridin-3-yl-N-[(E)-1-pyridin-3-ylethylideneamino]ethanimine
CID 5405316
1-pyridin-3-ylethanone;hydrochloride
CID 69233376
(3-bromophenyl)boronic acid;pyridine
CID 174970382
formonitrile;1-pyridin-3-ylethanone
CID 174750729
phenylboronic acid;pyridine
CID 160947714
(3-methoxyphenyl)boronic acid
CID 2734370
bis(N-methylpyridine-3-carboximidoyl chloride);dihydroiodide
CID 173104208
N-methoxy-1-pyridin-3-ylethanimine
CID 57395319

Frequently Asked Questions

What is the IUPAC name of [3-(3-pyridin-3-ylbut-2-en-2-yl)phenyl]boronic acid?
The IUPAC name of [3-(3-pyridin-3-ylbut-2-en-2-yl)phenyl]boronic acid (CID 175457370) is [3-(3-pyridin-3-ylbut-2-en-2-yl)phenyl]boronic acid.
What is the SMILES notation for [3-(3-pyridin-3-ylbut-2-en-2-yl)phenyl]boronic acid?
The canonical SMILES for [3-(3-pyridin-3-ylbut-2-en-2-yl)phenyl]boronic acid is CC(=C(C)c1cccc(B(O)O)c1)c1cccnc1.
What is the InChIKey of [3-(3-pyridin-3-ylbut-2-en-2-yl)phenyl]boronic acid?
The InChIKey is AOKVNBSCCFNLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BNO2/c1-11(12(2)14-6-4-8-17-10-14)13-5-3-7-15(9-13)16(18)19/h3-10,18-19H,1-2H3.
What are the key properties of [3-(3-pyridin-3-ylbut-2-en-2-yl)phenyl]boronic acid?
[3-(3-pyridin-3-ylbut-2-en-2-yl)phenyl]boronic acid has a molecular weight of 253.11 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-pyridin-3-ylbut-2-en-2-yl)phenyl]boronic acid is sourced from PubChem (CID 175457370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).