[4-ethenyl-3-(methylamino)phenyl]boronic acid

C9H12BNO2 — CID 145270482

IUPAC[4-ethenyl-3-(methylamino)phenyl]boronic acid
SMILESC=Cc1ccc(B(O)O)cc1NC
InChIInChI=1S/C9H12BNO2/c1-3-7-4-5-8(10(12)13)6-9(7)11-2/h3-6,11-13H,1H2,2H3
InChIKeyGEBKYOIFBZBUMW-UHFFFAOYSA-N
MW177.01 g/mol
LogP0.05
Rot. Bonds3

About [4-ethenyl-3-(methylamino)phenyl]boronic acid

[4-ethenyl-3-(methylamino)phenyl]boronic acid (PubChem CID 145270482) has the molecular formula C9H12BNO2 and a molecular weight of 177.01 g/mol. Its IUPAC name is [4-ethenyl-3-(methylamino)phenyl]boronic acid.

Molecular Properties

Compound Name[4-ethenyl-3-(methylamino)phenyl]boronic acid
PubChem CID145270482
Molecular FormulaC9H12BNO2
Molecular Weight177.01 g/mol
Exact Mass177.10
IUPAC Name[4-ethenyl-3-(methylamino)phenyl]boronic acid
SMILESC=Cc1ccc(B(O)O)cc1NC
InChIInChI=1S/C9H12BNO2/c1-3-7-4-5-8(10(12)13)6-9(7)11-2/h3-6,11-13H,1H2,2H3
InChIKeyGEBKYOIFBZBUMW-UHFFFAOYSA-N
XLogP0.05
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.01
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-ethenyl-3-(methylamino)phenyl]boronic acid?
The IUPAC name of [4-ethenyl-3-(methylamino)phenyl]boronic acid (CID 145270482) is [4-ethenyl-3-(methylamino)phenyl]boronic acid.
What is the SMILES notation for [4-ethenyl-3-(methylamino)phenyl]boronic acid?
The canonical SMILES for [4-ethenyl-3-(methylamino)phenyl]boronic acid is C=Cc1ccc(B(O)O)cc1NC.
What is the InChIKey of [4-ethenyl-3-(methylamino)phenyl]boronic acid?
The InChIKey is GEBKYOIFBZBUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BNO2/c1-3-7-4-5-8(10(12)13)6-9(7)11-2/h3-6,11-13H,1H2,2H3.
What are the key properties of [4-ethenyl-3-(methylamino)phenyl]boronic acid?
[4-ethenyl-3-(methylamino)phenyl]boronic acid has a molecular weight of 177.01 g/mol, XLogP of 0.05, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethenyl-3-(methylamino)phenyl]boronic acid is sourced from PubChem (CID 145270482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).