3H-2,1-benzoxaborol-1-yloxidanium

C7H8BO2+ — CID 149257702

IUPAC3H-2,1-benzoxaborol-1-yloxidanium
SMILES[OH2+]B1OCc2ccccc21
InChIInChI=1S/C7H7BO2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4,9H,5H2/p+1
InChIKeyXOQABDOICLHPIS-UHFFFAOYSA-O
MW134.95 g/mol
LogP-0.36
Rot. Bonds

About 3H-2,1-benzoxaborol-1-yloxidanium

3H-2,1-benzoxaborol-1-yloxidanium (PubChem CID 149257702) has the molecular formula C7H8BO2+ and a molecular weight of 134.95 g/mol. Its IUPAC name is 3H-2,1-benzoxaborol-1-yloxidanium.

Molecular Properties

Compound Name3H-2,1-benzoxaborol-1-yloxidanium
PubChem CID149257702
Molecular FormulaC7H8BO2+
Molecular Weight134.95 g/mol
Exact Mass135.06
IUPAC Name3H-2,1-benzoxaborol-1-yloxidanium
SMILES[OH2+]B1OCc2ccccc21
InChIInChI=1S/C7H7BO2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4,9H,5H2/p+1
InChIKeyXOQABDOICLHPIS-UHFFFAOYSA-O
XLogP-0.36
TPSA32.13 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.95
LogP ≤ 5-0.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

ethane;1-methyl-3H-2,1-benzoxaborole
CID 158197339
1-hydroxy-3H-2,1-benzoxaborole;hydrochloride
CID 140657530
ethane;1-hydroxy-3H-2,1-benzoxaborole
CID 90904169
N,N'-bis(3H-2,1-benzoxaborol-1-yl)ethane-1,2-diamine
CID 156822850
1-thiophen-3-yl-3H-2,1-benzoxaborole
CID 59008762
1-(2,6-diethylphenyl)-3H-2,1-benzoxaborole
CID 59008768
3H-2,1-benzoxaborol-1-yloxy(ditert-butyl)indigane
CID 177418930
3H-2,1-benzoxaborol-1-yloxy(ditert-butyl)gallane
CID 177411629
1-(3H-2,1-benzoxaborol-1-yloxy)-2-methylpropan-2-amine
CID 89495645
2-(3H-2,1-benzoxaborol-1-yl)-5-chlorophenol
CID 59855523
3-(2,3,4,5,6-pentafluorophenyl)-1,5-dihydro-2,4,3-benzodioxaborepine
CID 139243400
5-chloro-1-methyl-3H-2,1-benzoxaborole;5-fluoro-1-methyl-3H-2,1-benzoxaborole;1-methyl-3H-2,1-benzoxaborole
CID 161115206

Frequently Asked Questions

What is the IUPAC name of 3H-2,1-benzoxaborol-1-yloxidanium?
The IUPAC name of 3H-2,1-benzoxaborol-1-yloxidanium (CID 149257702) is 3H-2,1-benzoxaborol-1-yloxidanium.
What is the SMILES notation for 3H-2,1-benzoxaborol-1-yloxidanium?
The canonical SMILES for 3H-2,1-benzoxaborol-1-yloxidanium is [OH2+]B1OCc2ccccc21.
What is the InChIKey of 3H-2,1-benzoxaborol-1-yloxidanium?
The InChIKey is XOQABDOICLHPIS-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H7BO2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4,9H,5H2/p+1.
What are the key properties of 3H-2,1-benzoxaborol-1-yloxidanium?
3H-2,1-benzoxaborol-1-yloxidanium has a molecular weight of 134.95 g/mol, XLogP of -0.36, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-2,1-benzoxaborol-1-yloxidanium is sourced from PubChem (CID 149257702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).