1-hydroxy-N-phenyl-3H-2,1-benzoxaborol-6-amine

C13H12BNO2 — CID 54587116

IUPAC1-hydroxy-N-phenyl-3H-2,1-benzoxaborol-6-amine
SMILESOB1OCc2ccc(Nc3ccccc3)cc21
InChIInChI=1S/C13H12BNO2/c16-14-13-8-12(7-6-10(13)9-17-14)15-11-4-2-1-3-5-11/h1-8,15-16H,9H2
InChIKeyCSONLIKZXPICDX-UHFFFAOYSA-N
MW225.06 g/mol
LogP1.65
Rot. Bonds2

About 1-hydroxy-N-phenyl-3H-2,1-benzoxaborol-6-amine

1-hydroxy-N-phenyl-3H-2,1-benzoxaborol-6-amine (PubChem CID 54587116) has the molecular formula C13H12BNO2 and a molecular weight of 225.06 g/mol. Its IUPAC name is 1-hydroxy-N-phenyl-3H-2,1-benzoxaborol-6-amine.

Molecular Properties

Compound Name1-hydroxy-N-phenyl-3H-2,1-benzoxaborol-6-amine
PubChem CID54587116
Molecular FormulaC13H12BNO2
Molecular Weight225.06 g/mol
Exact Mass225.10
IUPAC Name1-hydroxy-N-phenyl-3H-2,1-benzoxaborol-6-amine
SMILESOB1OCc2ccc(Nc3ccccc3)cc21
InChIInChI=1S/C13H12BNO2/c16-14-13-8-12(7-6-10(13)9-17-14)15-11-4-2-1-3-5-11/h1-8,15-16H,9H2
InChIKeyCSONLIKZXPICDX-UHFFFAOYSA-N
XLogP1.65
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.06
LogP ≤ 51.65
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 1-hydroxy-N-phenyl-3H-2,1-benzoxaborol-6-amine?
The IUPAC name of 1-hydroxy-N-phenyl-3H-2,1-benzoxaborol-6-amine (CID 54587116) is 1-hydroxy-N-phenyl-3H-2,1-benzoxaborol-6-amine.
What is the SMILES notation for 1-hydroxy-N-phenyl-3H-2,1-benzoxaborol-6-amine?
The canonical SMILES for 1-hydroxy-N-phenyl-3H-2,1-benzoxaborol-6-amine is OB1OCc2ccc(Nc3ccccc3)cc21.
What is the InChIKey of 1-hydroxy-N-phenyl-3H-2,1-benzoxaborol-6-amine?
The InChIKey is CSONLIKZXPICDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BNO2/c16-14-13-8-12(7-6-10(13)9-17-14)15-11-4-2-1-3-5-11/h1-8,15-16H,9H2.
What are the key properties of 1-hydroxy-N-phenyl-3H-2,1-benzoxaborol-6-amine?
1-hydroxy-N-phenyl-3H-2,1-benzoxaborol-6-amine has a molecular weight of 225.06 g/mol, XLogP of 1.65, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-N-phenyl-3H-2,1-benzoxaborol-6-amine is sourced from PubChem (CID 54587116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).