CID 160957875

C6H8B2O4 — CID 160957875

IUPAC—
SMILESO[B]O.O[B]Oc1ccccc1
InChIInChI=1S/C6H6BO2.BH2O2/c8-7-9-6-4-2-1-3-5-6;2-1-3/h1-5,8H;2-3H
InChIKeyRPXQMYBNYCCSBB-UHFFFAOYSA-N
MW165.75 g/mol
LogP-0.90
Rot. Bonds2

About CID 160957875

CID 160957875 (PubChem CID 160957875) has the molecular formula C6H8B2O4 and a molecular weight of 165.75 g/mol.

Molecular Properties

Compound NameCID 160957875
PubChem CID160957875
Molecular FormulaC6H8B2O4
Molecular Weight165.75 g/mol
Exact Mass166.06
IUPAC Name—
SMILESO[B]O.O[B]Oc1ccccc1
InChIInChI=1S/C6H6BO2.BH2O2/c8-7-9-6-4-2-1-3-5-6;2-1-3/h1-5,8H;2-3H
InChIKeyRPXQMYBNYCCSBB-UHFFFAOYSA-N
XLogP-0.90
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.75
LogP ≤ 5-0.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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bis(phenyl dihydrogen phosphite);sulfane
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Frequently Asked Questions

What is the IUPAC name of CID 160957875?
The IUPAC name of CID 160957875 (CID 160957875) is not available.
What is the SMILES notation for CID 160957875?
The canonical SMILES for CID 160957875 is O[B]O.O[B]Oc1ccccc1.
What is the InChIKey of CID 160957875?
The InChIKey is RPXQMYBNYCCSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BO2.BH2O2/c8-7-9-6-4-2-1-3-5-6;2-1-3/h1-5,8H;2-3H.
What are the key properties of CID 160957875?
CID 160957875 has a molecular weight of 165.75 g/mol, XLogP of -0.90, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160957875 is sourced from PubChem (CID 160957875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).