2-dioxidoboranylbenzaldehyde

C7H5BO3-2 — CID 18427402

IUPAC2-dioxidoboranylbenzaldehyde
SMILESO=Cc1ccccc1B([O-])[O-]
InChIInChI=1S/C7H5BO3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H/q-2
InChIKeyUHSKCDQHNJZACZ-UHFFFAOYSA-N
MW147.93 g/mol
LogP-2.09
Rot. Bonds2

About 2-dioxidoboranylbenzaldehyde

2-dioxidoboranylbenzaldehyde (PubChem CID 18427402) has the molecular formula C7H5BO3-2 and a molecular weight of 147.93 g/mol. Its IUPAC name is 2-dioxidoboranylbenzaldehyde.

Molecular Properties

Compound Name2-dioxidoboranylbenzaldehyde
PubChem CID18427402
Molecular FormulaC7H5BO3-2
Molecular Weight147.93 g/mol
Exact Mass148.03
IUPAC Name2-dioxidoboranylbenzaldehyde
SMILESO=Cc1ccccc1B([O-])[O-]
InChIInChI=1S/C7H5BO3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H/q-2
InChIKeyUHSKCDQHNJZACZ-UHFFFAOYSA-N
XLogP-2.09
TPSA63.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.93
LogP ≤ 5-2.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-dioxidoboranylbenzaldehyde?
The IUPAC name of 2-dioxidoboranylbenzaldehyde (CID 18427402) is 2-dioxidoboranylbenzaldehyde.
What is the SMILES notation for 2-dioxidoboranylbenzaldehyde?
The canonical SMILES for 2-dioxidoboranylbenzaldehyde is O=Cc1ccccc1B([O-])[O-].
What is the InChIKey of 2-dioxidoboranylbenzaldehyde?
The InChIKey is UHSKCDQHNJZACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BO3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H/q-2.
What are the key properties of 2-dioxidoboranylbenzaldehyde?
2-dioxidoboranylbenzaldehyde has a molecular weight of 147.93 g/mol, XLogP of -2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dioxidoboranylbenzaldehyde is sourced from PubChem (CID 18427402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).