(1-hydroxy-3H-2,1-benzoxaborol-3-yl)methanamine

C8H10BNO2 — CID 57451828

IUPAC(1-hydroxy-3H-2,1-benzoxaborol-3-yl)methanamine
SMILESNCC1OB(O)c2ccccc21
InChIInChI=1S/C8H10BNO2/c10-5-8-6-3-1-2-4-7(6)9(11)12-8/h1-4,8,11H,5,10H2
InChIKeyCIBFETVOAAGXSK-UHFFFAOYSA-N
MW162.99 g/mol
LogP-0.60
Rot. Bonds1

About (1-hydroxy-3H-2,1-benzoxaborol-3-yl)methanamine

(1-hydroxy-3H-2,1-benzoxaborol-3-yl)methanamine (PubChem CID 57451828) has the molecular formula C8H10BNO2 and a molecular weight of 162.99 g/mol. Its IUPAC name is (1-hydroxy-3H-2,1-benzoxaborol-3-yl)methanamine.

Molecular Properties

Compound Name(1-hydroxy-3H-2,1-benzoxaborol-3-yl)methanamine
PubChem CID57451828
Molecular FormulaC8H10BNO2
Molecular Weight162.99 g/mol
Exact Mass163.08
IUPAC Name(1-hydroxy-3H-2,1-benzoxaborol-3-yl)methanamine
SMILESNCC1OB(O)c2ccccc21
InChIInChI=1S/C8H10BNO2/c10-5-8-6-3-1-2-4-7(6)9(11)12-8/h1-4,8,11H,5,10H2
InChIKeyCIBFETVOAAGXSK-UHFFFAOYSA-N
XLogP-0.60
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.99
LogP ≤ 5-0.60
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-3H-2,1-benzoxaborol-3-yl)methanamine?
The IUPAC name of (1-hydroxy-3H-2,1-benzoxaborol-3-yl)methanamine (CID 57451828) is (1-hydroxy-3H-2,1-benzoxaborol-3-yl)methanamine.
What is the SMILES notation for (1-hydroxy-3H-2,1-benzoxaborol-3-yl)methanamine?
The canonical SMILES for (1-hydroxy-3H-2,1-benzoxaborol-3-yl)methanamine is NCC1OB(O)c2ccccc21.
What is the InChIKey of (1-hydroxy-3H-2,1-benzoxaborol-3-yl)methanamine?
The InChIKey is CIBFETVOAAGXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BNO2/c10-5-8-6-3-1-2-4-7(6)9(11)12-8/h1-4,8,11H,5,10H2.
What are the key properties of (1-hydroxy-3H-2,1-benzoxaborol-3-yl)methanamine?
(1-hydroxy-3H-2,1-benzoxaborol-3-yl)methanamine has a molecular weight of 162.99 g/mol, XLogP of -0.60, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-3H-2,1-benzoxaborol-3-yl)methanamine is sourced from PubChem (CID 57451828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).