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

C9H13BO2 — CID 90904169

IUPACethane;1-hydroxy-3H-2,1-benzoxaborole
SMILESCC.OB1OCc2ccccc21
InChIInChI=1S/C7H7BO2.C2H6/c9-8-7-4-2-1-3-6(7)5-10-8;1-2/h1-4,9H,5H2;1-2H3
InChIKeyIUHIPRWINVMUGM-UHFFFAOYSA-N
MW164.01 g/mol
LogP0.93
Rot. Bonds

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

ethane;1-hydroxy-3H-2,1-benzoxaborole (PubChem CID 90904169) has the molecular formula C9H13BO2 and a molecular weight of 164.01 g/mol. Its IUPAC name is ethane;1-hydroxy-3H-2,1-benzoxaborole.

Molecular Properties

Compound Nameethane;1-hydroxy-3H-2,1-benzoxaborole
PubChem CID90904169
Molecular FormulaC9H13BO2
Molecular Weight164.01 g/mol
Exact Mass164.10
IUPAC Nameethane;1-hydroxy-3H-2,1-benzoxaborole
SMILESCC.OB1OCc2ccccc21
InChIInChI=1S/C7H7BO2.C2H6/c9-8-7-4-2-1-3-6(7)5-10-8;1-2/h1-4,9H,5H2;1-2H3
InChIKeyIUHIPRWINVMUGM-UHFFFAOYSA-N
XLogP0.93
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.01
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-hydroxy-3H-2,1-benzoxaborole?
The IUPAC name of ethane;1-hydroxy-3H-2,1-benzoxaborole (CID 90904169) is ethane;1-hydroxy-3H-2,1-benzoxaborole.
What is the SMILES notation for ethane;1-hydroxy-3H-2,1-benzoxaborole?
The canonical SMILES for ethane;1-hydroxy-3H-2,1-benzoxaborole is CC.OB1OCc2ccccc21.
What is the InChIKey of ethane;1-hydroxy-3H-2,1-benzoxaborole?
The InChIKey is IUHIPRWINVMUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BO2.C2H6/c9-8-7-4-2-1-3-6(7)5-10-8;1-2/h1-4,9H,5H2;1-2H3.
What are the key properties of ethane;1-hydroxy-3H-2,1-benzoxaborole?
ethane;1-hydroxy-3H-2,1-benzoxaborole has a molecular weight of 164.01 g/mol, XLogP of 0.93, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-hydroxy-3H-2,1-benzoxaborole is sourced from PubChem (CID 90904169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).