2-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]ethanamine

C9H12BNO3 — CID 57451835

IUPAC2-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]ethanamine
SMILESNCCOc1cccc2c1B(O)OC2
InChIInChI=1S/C9H12BNO3/c11-4-5-13-8-3-1-2-7-6-14-10(12)9(7)8/h1-3,12H,4-6,11H2
InChIKeyIZPWIORXGLQAMV-UHFFFAOYSA-N
MW193.01 g/mol
LogP-0.76
Rot. Bonds3

About 2-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]ethanamine

2-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]ethanamine (PubChem CID 57451835) has the molecular formula C9H12BNO3 and a molecular weight of 193.01 g/mol. Its IUPAC name is 2-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]ethanamine.

Molecular Properties

Compound Name2-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]ethanamine
PubChem CID57451835
Molecular FormulaC9H12BNO3
Molecular Weight193.01 g/mol
Exact Mass193.09
IUPAC Name2-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]ethanamine
SMILESNCCOc1cccc2c1B(O)OC2
InChIInChI=1S/C9H12BNO3/c11-4-5-13-8-3-1-2-7-6-14-10(12)9(7)8/h1-3,12H,4-6,11H2
InChIKeyIZPWIORXGLQAMV-UHFFFAOYSA-N
XLogP-0.76
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.01
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]ethanamine?
The IUPAC name of 2-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]ethanamine (CID 57451835) is 2-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]ethanamine.
What is the SMILES notation for 2-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]ethanamine?
The canonical SMILES for 2-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]ethanamine is NCCOc1cccc2c1B(O)OC2.
What is the InChIKey of 2-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]ethanamine?
The InChIKey is IZPWIORXGLQAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BNO3/c11-4-5-13-8-3-1-2-7-6-14-10(12)9(7)8/h1-3,12H,4-6,11H2.
What are the key properties of 2-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]ethanamine?
2-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]ethanamine has a molecular weight of 193.01 g/mol, XLogP of -0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]ethanamine is sourced from PubChem (CID 57451835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).