ethane;1-methyl-3H-2,1-benzoxaborole

C10H15BO — CID 158197339

IUPACethane;1-methyl-3H-2,1-benzoxaborole
SMILESCB1OCc2ccccc21.CC
InChIInChI=1S/C8H9BO.C2H6/c1-9-8-5-3-2-4-7(8)6-10-9;1-2/h2-5H,6H2,1H3;1-2H3
InChIKeyGAMOVIIKKNXYEN-UHFFFAOYSA-N
MW162.04 g/mol
LogP2.07
Rot. Bonds

About ethane;1-methyl-3H-2,1-benzoxaborole

ethane;1-methyl-3H-2,1-benzoxaborole (PubChem CID 158197339) has the molecular formula C10H15BO and a molecular weight of 162.04 g/mol. Its IUPAC name is ethane;1-methyl-3H-2,1-benzoxaborole.

Molecular Properties

Compound Nameethane;1-methyl-3H-2,1-benzoxaborole
PubChem CID158197339
Molecular FormulaC10H15BO
Molecular Weight162.04 g/mol
Exact Mass162.12
IUPAC Nameethane;1-methyl-3H-2,1-benzoxaborole
SMILESCB1OCc2ccccc21.CC
InChIInChI=1S/C8H9BO.C2H6/c1-9-8-5-3-2-4-7(8)6-10-9;1-2/h2-5H,6H2,1H3;1-2H3
InChIKeyGAMOVIIKKNXYEN-UHFFFAOYSA-N
XLogP2.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.04
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 ethane;1-methyl-3H-2,1-benzoxaborole?
The IUPAC name of ethane;1-methyl-3H-2,1-benzoxaborole (CID 158197339) is ethane;1-methyl-3H-2,1-benzoxaborole.
What is the SMILES notation for ethane;1-methyl-3H-2,1-benzoxaborole?
The canonical SMILES for ethane;1-methyl-3H-2,1-benzoxaborole is CB1OCc2ccccc21.CC.
What is the InChIKey of ethane;1-methyl-3H-2,1-benzoxaborole?
The InChIKey is GAMOVIIKKNXYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BO.C2H6/c1-9-8-5-3-2-4-7(8)6-10-9;1-2/h2-5H,6H2,1H3;1-2H3.
What are the key properties of ethane;1-methyl-3H-2,1-benzoxaborole?
ethane;1-methyl-3H-2,1-benzoxaborole has a molecular weight of 162.04 g/mol, XLogP of 2.07, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-3H-2,1-benzoxaborole is sourced from PubChem (CID 158197339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).