2-propyl-1,3,2-benzodioxaborole

C9H11BO2 — CID 5128447

IUPAC2-propyl-1,3,2-benzodioxaborole
SMILESCCCB1Oc2ccccc2O1
InChIInChI=1S/C9H11BO2/c1-2-7-10-11-8-5-3-4-6-9(8)12-10/h3-6H,2,7H2,1H3
InChIKeyVIKLNEIFCBHZLL-UHFFFAOYSA-N
MW162.00 g/mol
LogP2.36
Rot. Bonds2

About 2-propyl-1,3,2-benzodioxaborole

2-propyl-1,3,2-benzodioxaborole (PubChem CID 5128447) has the molecular formula C9H11BO2 and a molecular weight of 162.00 g/mol. Its IUPAC name is 2-propyl-1,3,2-benzodioxaborole.

Molecular Properties

Compound Name2-propyl-1,3,2-benzodioxaborole
PubChem CID5128447
Molecular FormulaC9H11BO2
Molecular Weight162.00 g/mol
Exact Mass162.09
IUPAC Name2-propyl-1,3,2-benzodioxaborole
SMILESCCCB1Oc2ccccc2O1
InChIInChI=1S/C9H11BO2/c1-2-7-10-11-8-5-3-4-6-9(8)12-10/h3-6H,2,7H2,1H3
InChIKeyVIKLNEIFCBHZLL-UHFFFAOYSA-N
XLogP2.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.00
LogP ≤ 52.36
H-Bond Donors ≤ 50
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 2-propyl-1,3,2-benzodioxaborole?
The IUPAC name of 2-propyl-1,3,2-benzodioxaborole (CID 5128447) is 2-propyl-1,3,2-benzodioxaborole.
What is the SMILES notation for 2-propyl-1,3,2-benzodioxaborole?
The canonical SMILES for 2-propyl-1,3,2-benzodioxaborole is CCCB1Oc2ccccc2O1.
What is the InChIKey of 2-propyl-1,3,2-benzodioxaborole?
The InChIKey is VIKLNEIFCBHZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BO2/c1-2-7-10-11-8-5-3-4-6-9(8)12-10/h3-6H,2,7H2,1H3.
What are the key properties of 2-propyl-1,3,2-benzodioxaborole?
2-propyl-1,3,2-benzodioxaborole has a molecular weight of 162.00 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-1,3,2-benzodioxaborole is sourced from PubChem (CID 5128447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).