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

C8H11BClNO2 — CID 57451829

IUPAC(1-hydroxy-3H-2,1-benzoxaborol-3-yl)methanamine;hydrochloride
SMILESCl.NCC1OB(O)c2ccccc21
InChIInChI=1S/C8H10BNO2.ClH/c10-5-8-6-3-1-2-4-7(6)9(11)12-8;/h1-4,8,11H,5,10H2;1H
InChIKeySDIIXJTURMFNPY-UHFFFAOYSA-N
MW199.45 g/mol
LogP-0.17
Rot. Bonds1

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

(1-hydroxy-3H-2,1-benzoxaborol-3-yl)methanamine;hydrochloride (PubChem CID 57451829) has the molecular formula C8H11BClNO2 and a molecular weight of 199.45 g/mol. Its IUPAC name is (1-hydroxy-3H-2,1-benzoxaborol-3-yl)methanamine;hydrochloride.

Molecular Properties

Compound Name(1-hydroxy-3H-2,1-benzoxaborol-3-yl)methanamine;hydrochloride
PubChem CID57451829
Molecular FormulaC8H11BClNO2
Molecular Weight199.45 g/mol
Exact Mass199.06
IUPAC Name(1-hydroxy-3H-2,1-benzoxaborol-3-yl)methanamine;hydrochloride
SMILESCl.NCC1OB(O)c2ccccc21
InChIInChI=1S/C8H10BNO2.ClH/c10-5-8-6-3-1-2-4-7(6)9(11)12-8;/h1-4,8,11H,5,10H2;1H
InChIKeySDIIXJTURMFNPY-UHFFFAOYSA-N
XLogP-0.17
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.45
LogP ≤ 5-0.17
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;hydrochloride?
The IUPAC name of (1-hydroxy-3H-2,1-benzoxaborol-3-yl)methanamine;hydrochloride (CID 57451829) is (1-hydroxy-3H-2,1-benzoxaborol-3-yl)methanamine;hydrochloride.
What is the SMILES notation for (1-hydroxy-3H-2,1-benzoxaborol-3-yl)methanamine;hydrochloride?
The canonical SMILES for (1-hydroxy-3H-2,1-benzoxaborol-3-yl)methanamine;hydrochloride is Cl.NCC1OB(O)c2ccccc21.
What is the InChIKey of (1-hydroxy-3H-2,1-benzoxaborol-3-yl)methanamine;hydrochloride?
The InChIKey is SDIIXJTURMFNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BNO2.ClH/c10-5-8-6-3-1-2-4-7(6)9(11)12-8;/h1-4,8,11H,5,10H2;1H.
What are the key properties of (1-hydroxy-3H-2,1-benzoxaborol-3-yl)methanamine;hydrochloride?
(1-hydroxy-3H-2,1-benzoxaborol-3-yl)methanamine;hydrochloride has a molecular weight of 199.45 g/mol, XLogP of -0.17, 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;hydrochloride is sourced from PubChem (CID 57451829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).