(4-methylphenyl)-dioxidoborane

C7H7BO2-2 — CID 18427408

IUPAC(4-methylphenyl)-dioxidoborane
SMILESCc1ccc(B([O-])[O-])cc1
InChIInChI=1S/C7H7BO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3/q-2
InChIKeySXLFYCJJBMZVQC-UHFFFAOYSA-N
MW133.94 g/mol
LogP-1.59
Rot. Bonds1

About (4-methylphenyl)-dioxidoborane

(4-methylphenyl)-dioxidoborane (PubChem CID 18427408) has the molecular formula C7H7BO2-2 and a molecular weight of 133.94 g/mol. Its IUPAC name is (4-methylphenyl)-dioxidoborane.

Molecular Properties

Compound Name(4-methylphenyl)-dioxidoborane
PubChem CID18427408
Molecular FormulaC7H7BO2-2
Molecular Weight133.94 g/mol
Exact Mass134.06
IUPAC Name(4-methylphenyl)-dioxidoborane
SMILESCc1ccc(B([O-])[O-])cc1
InChIInChI=1S/C7H7BO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3/q-2
InChIKeySXLFYCJJBMZVQC-UHFFFAOYSA-N
XLogP-1.59
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.94
LogP ≤ 5-1.59
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 (4-methylphenyl)-dioxidoborane?
The IUPAC name of (4-methylphenyl)-dioxidoborane (CID 18427408) is (4-methylphenyl)-dioxidoborane.
What is the SMILES notation for (4-methylphenyl)-dioxidoborane?
The canonical SMILES for (4-methylphenyl)-dioxidoborane is Cc1ccc(B([O-])[O-])cc1.
What is the InChIKey of (4-methylphenyl)-dioxidoborane?
The InChIKey is SXLFYCJJBMZVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3/q-2.
What are the key properties of (4-methylphenyl)-dioxidoborane?
(4-methylphenyl)-dioxidoborane has a molecular weight of 133.94 g/mol, XLogP of -1.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-dioxidoborane is sourced from PubChem (CID 18427408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).