3-aminoprop-2-enoxy(phenyl)borinic acid

C9H12BNO2 — CID 67976047

IUPAC3-aminoprop-2-enoxy(phenyl)borinic acid
SMILESNC=CCOB(O)c1ccccc1
InChIInChI=1S/C9H12BNO2/c11-7-4-8-13-10(12)9-5-2-1-3-6-9/h1-7,12H,8,11H2
InChIKeyOIMUAAMORSGHNG-UHFFFAOYSA-N
MW177.01 g/mol
LogP-0.14
Rot. Bonds4

About 3-aminoprop-2-enoxy(phenyl)borinic acid

3-aminoprop-2-enoxy(phenyl)borinic acid (PubChem CID 67976047) has the molecular formula C9H12BNO2 and a molecular weight of 177.01 g/mol. Its IUPAC name is 3-aminoprop-2-enoxy(phenyl)borinic acid.

Molecular Properties

Compound Name3-aminoprop-2-enoxy(phenyl)borinic acid
PubChem CID67976047
Molecular FormulaC9H12BNO2
Molecular Weight177.01 g/mol
Exact Mass177.10
IUPAC Name3-aminoprop-2-enoxy(phenyl)borinic acid
SMILESNC=CCOB(O)c1ccccc1
InChIInChI=1S/C9H12BNO2/c11-7-4-8-13-10(12)9-5-2-1-3-6-9/h1-7,12H,8,11H2
InChIKeyOIMUAAMORSGHNG-UHFFFAOYSA-N
XLogP-0.14
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.01
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
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-aminoprop-2-enoxy(phenyl)borinic acid?
The IUPAC name of 3-aminoprop-2-enoxy(phenyl)borinic acid (CID 67976047) is 3-aminoprop-2-enoxy(phenyl)borinic acid.
What is the SMILES notation for 3-aminoprop-2-enoxy(phenyl)borinic acid?
The canonical SMILES for 3-aminoprop-2-enoxy(phenyl)borinic acid is NC=CCOB(O)c1ccccc1.
What is the InChIKey of 3-aminoprop-2-enoxy(phenyl)borinic acid?
The InChIKey is OIMUAAMORSGHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BNO2/c11-7-4-8-13-10(12)9-5-2-1-3-6-9/h1-7,12H,8,11H2.
What are the key properties of 3-aminoprop-2-enoxy(phenyl)borinic acid?
3-aminoprop-2-enoxy(phenyl)borinic acid has a molecular weight of 177.01 g/mol, XLogP of -0.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminoprop-2-enoxy(phenyl)borinic acid is sourced from PubChem (CID 67976047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).