Bicyclo[2.2.0]hexa-1,3,5-triene;boric acid

C6H7BO3 — CID 21879640

IUPACbicyclo[2.2.0]hexa-1,3,5-triene;boric acid
SMILESB(O)(O)O.C1=CC2=CC=C21
InChIInChI=1S/C6H4.BH3O3/c1-2-6-4-3-5(1)6;2-1(3)4/h1-4H;2-4H
InChIKeyQQDPHBAYLPZGEK-UHFFFAOYSA-N
MW137.93 g/mol
LogP—
Rot. Bonds

About Bicyclo[2.2.0]hexa-1,3,5-triene;boric acid

Bicyclo[2.2.0]hexa-1,3,5-triene;boric acid (PubChem CID 21879640) has the molecular formula C6H7BO3 and a molecular weight of 137.93 g/mol. Its IUPAC name is bicyclo[2.2.0]hexa-1,3,5-triene;boric acid.

Molecular Properties

Compound NameBicyclo[2.2.0]hexa-1,3,5-triene;boric acid
PubChem CID21879640
Molecular FormulaC6H7BO3
Molecular Weight137.93 g/mol
Exact Mass138.05
IUPAC Namebicyclo[2.2.0]hexa-1,3,5-triene;boric acid
SMILESB(O)(O)O.C1=CC2=CC=C21
InChIInChI=1S/C6H4.BH3O3/c1-2-6-4-3-5(1)6;2-1(3)4/h1-4H;2-4H
InChIKeyQQDPHBAYLPZGEK-UHFFFAOYSA-N
XLogP—
TPSA60.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity56

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 67108604
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CID 174792832
CID 174792832
CID 174980970
CID 174980970
CID 17859900
CID 17859900
CID 18183251
CID 18183251
CID 18407184
CID 18407184
CID 19006641
CID 19006641
CID 19033662
CID 19033662
CID 21113416
CID 21113416
CID 21611839
CID 21611839
CID 21852571
CID 21852571
CID 21980064
CID 21980064

Frequently Asked Questions

What is the IUPAC name of Bicyclo[2.2.0]hexa-1,3,5-triene;boric acid?
The IUPAC name of Bicyclo[2.2.0]hexa-1,3,5-triene;boric acid (CID 21879640) is bicyclo[2.2.0]hexa-1,3,5-triene;boric acid.
What is the SMILES notation for Bicyclo[2.2.0]hexa-1,3,5-triene;boric acid?
The canonical SMILES for Bicyclo[2.2.0]hexa-1,3,5-triene;boric acid is B(O)(O)O.C1=CC2=CC=C21.
What is the InChIKey of Bicyclo[2.2.0]hexa-1,3,5-triene;boric acid?
The InChIKey is QQDPHBAYLPZGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4.BH3O3/c1-2-6-4-3-5(1)6;2-1(3)4/h1-4H;2-4H.
What are the key properties of Bicyclo[2.2.0]hexa-1,3,5-triene;boric acid?
Bicyclo[2.2.0]hexa-1,3,5-triene;boric acid has a molecular weight of 137.93 g/mol, XLogP of not available, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Bicyclo[2.2.0]hexa-1,3,5-triene;boric acid is sourced from PubChem (CID 21879640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).