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

C9H12BNO2 — CID 143196109

IUPAC[3-ethenyl-4-(methylamino)phenyl]boronic acid
SMILESC=Cc1cc(B(O)O)ccc1NC
InChIInChI=1S/C9H12BNO2/c1-3-7-6-8(10(12)13)4-5-9(7)11-2/h3-6,11-13H,1H2,2H3
InChIKeyQPHYBZWHHGSANN-UHFFFAOYSA-N
MW177.01 g/mol
LogP0.05
Rot. Bonds3

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

[3-ethenyl-4-(methylamino)phenyl]boronic acid (PubChem CID 143196109) has the molecular formula C9H12BNO2 and a molecular weight of 177.01 g/mol. Its IUPAC name is [3-ethenyl-4-(methylamino)phenyl]boronic acid.

Molecular Properties

Compound Name[3-ethenyl-4-(methylamino)phenyl]boronic acid
PubChem CID143196109
Molecular FormulaC9H12BNO2
Molecular Weight177.01 g/mol
Exact Mass177.10
IUPAC Name[3-ethenyl-4-(methylamino)phenyl]boronic acid
SMILESC=Cc1cc(B(O)O)ccc1NC
InChIInChI=1S/C9H12BNO2/c1-3-7-6-8(10(12)13)4-5-9(7)11-2/h3-6,11-13H,1H2,2H3
InChIKeyQPHYBZWHHGSANN-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 [3-ethenyl-4-(methylamino)phenyl]boronic acid?
The IUPAC name of [3-ethenyl-4-(methylamino)phenyl]boronic acid (CID 143196109) is [3-ethenyl-4-(methylamino)phenyl]boronic acid.
What is the SMILES notation for [3-ethenyl-4-(methylamino)phenyl]boronic acid?
The canonical SMILES for [3-ethenyl-4-(methylamino)phenyl]boronic acid is C=Cc1cc(B(O)O)ccc1NC.
What is the InChIKey of [3-ethenyl-4-(methylamino)phenyl]boronic acid?
The InChIKey is QPHYBZWHHGSANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BNO2/c1-3-7-6-8(10(12)13)4-5-9(7)11-2/h3-6,11-13H,1H2,2H3.
What are the key properties of [3-ethenyl-4-(methylamino)phenyl]boronic acid?
[3-ethenyl-4-(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 [3-ethenyl-4-(methylamino)phenyl]boronic acid is sourced from PubChem (CID 143196109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).