3,4-dimethyl-3H-borole

C6H9B — CID 67559953

IUPAC3,4-dimethyl-3H-borole
SMILESCC1=CB=CC1C
InChIInChI=1S/C6H9B/c1-5-3-7-4-6(5)2/h3-5H,1-2H3
InChIKeyYQUZNECEBFZBFF-UHFFFAOYSA-N
MW91.95 g/mol
LogP1.05
Rot. Bonds

About 3,4-dimethyl-3H-borole

3,4-dimethyl-3H-borole (PubChem CID 67559953) has the molecular formula C6H9B and a molecular weight of 91.95 g/mol. Its IUPAC name is 3,4-dimethyl-3H-borole.

Molecular Properties

Compound Name3,4-dimethyl-3H-borole
PubChem CID67559953
Molecular FormulaC6H9B
Molecular Weight91.95 g/mol
Exact Mass92.08
IUPAC Name3,4-dimethyl-3H-borole
SMILESCC1=CB=CC1C
InChIInChI=1S/C6H9B/c1-5-3-7-4-6(5)2/h3-5H,1-2H3
InChIKeyYQUZNECEBFZBFF-UHFFFAOYSA-N
XLogP1.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50091.95
LogP ≤ 51.05
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 3,4-dimethyl-3H-borole?
The IUPAC name of 3,4-dimethyl-3H-borole (CID 67559953) is 3,4-dimethyl-3H-borole.
What is the SMILES notation for 3,4-dimethyl-3H-borole?
The canonical SMILES for 3,4-dimethyl-3H-borole is CC1=CB=CC1C.
What is the InChIKey of 3,4-dimethyl-3H-borole?
The InChIKey is YQUZNECEBFZBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9B/c1-5-3-7-4-6(5)2/h3-5H,1-2H3.
What are the key properties of 3,4-dimethyl-3H-borole?
3,4-dimethyl-3H-borole has a molecular weight of 91.95 g/mol, XLogP of 1.05, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-3H-borole is sourced from PubChem (CID 67559953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).