1-propyl-2,3-dihydro-1-benzoborole

C11H15B — CID 135050654

IUPAC1-propyl-2,3-dihydro-1-benzoborole
SMILESCCCB1CCc2ccccc21
InChIInChI=1S/C11H15B/c1-2-8-12-9-7-10-5-3-4-6-11(10)12/h3-6H,2,7-9H2,1H3
InChIKeyREVNVIHHXVNIHV-UHFFFAOYSA-N
MW158.05 g/mol
LogP2.35
Rot. Bonds2

About 1-propyl-2,3-dihydro-1-benzoborole

1-propyl-2,3-dihydro-1-benzoborole (PubChem CID 135050654) has the molecular formula C11H15B and a molecular weight of 158.05 g/mol. Its IUPAC name is 1-propyl-2,3-dihydro-1-benzoborole.

Molecular Properties

Compound Name1-propyl-2,3-dihydro-1-benzoborole
PubChem CID135050654
Molecular FormulaC11H15B
Molecular Weight158.05 g/mol
Exact Mass158.13
IUPAC Name1-propyl-2,3-dihydro-1-benzoborole
SMILESCCCB1CCc2ccccc21
InChIInChI=1S/C11H15B/c1-2-8-12-9-7-10-5-3-4-6-11(10)12/h3-6H,2,7-9H2,1H3
InChIKeyREVNVIHHXVNIHV-UHFFFAOYSA-N
XLogP2.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.05
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-propyl-2,3-dihydro-1-benzoborole?
The IUPAC name of 1-propyl-2,3-dihydro-1-benzoborole (CID 135050654) is 1-propyl-2,3-dihydro-1-benzoborole.
What is the SMILES notation for 1-propyl-2,3-dihydro-1-benzoborole?
The canonical SMILES for 1-propyl-2,3-dihydro-1-benzoborole is CCCB1CCc2ccccc21.
What is the InChIKey of 1-propyl-2,3-dihydro-1-benzoborole?
The InChIKey is REVNVIHHXVNIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15B/c1-2-8-12-9-7-10-5-3-4-6-11(10)12/h3-6H,2,7-9H2,1H3.
What are the key properties of 1-propyl-2,3-dihydro-1-benzoborole?
1-propyl-2,3-dihydro-1-benzoborole has a molecular weight of 158.05 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-2,3-dihydro-1-benzoborole is sourced from PubChem (CID 135050654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).