CID 123645280

C8H2B2O3 — CID 123645280

IUPAC—
SMILES[B]c1ccc([B])c2c1C(=O)OC2=O
InChIInChI=1S/C8H2B2O3/c9-3-1-2-4(10)6-5(3)7(11)13-8(6)12/h1-2H
InChIKeyCFZZCCOUDSUYRU-UHFFFAOYSA-N
MW167.73 g/mol
LogP-1.42
Rot. Bonds

About CID 123645280

CID 123645280 (PubChem CID 123645280) has the molecular formula C8H2B2O3 and a molecular weight of 167.73 g/mol.

Molecular Properties

Compound NameCID 123645280
PubChem CID123645280
Molecular FormulaC8H2B2O3
Molecular Weight167.73 g/mol
Exact Mass168.02
IUPAC Name—
SMILES[B]c1ccc([B])c2c1C(=O)OC2=O
InChIInChI=1S/C8H2B2O3/c9-3-1-2-4(10)6-5(3)7(11)13-8(6)12/h1-2H
InChIKeyCFZZCCOUDSUYRU-UHFFFAOYSA-N
XLogP-1.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.73
LogP ≤ 5-1.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 123645280?
The IUPAC name of CID 123645280 (CID 123645280) is not available.
What is the SMILES notation for CID 123645280?
The canonical SMILES for CID 123645280 is [B]c1ccc([B])c2c1C(=O)OC2=O.
What is the InChIKey of CID 123645280?
The InChIKey is CFZZCCOUDSUYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2B2O3/c9-3-1-2-4(10)6-5(3)7(11)13-8(6)12/h1-2H.
What are the key properties of CID 123645280?
CID 123645280 has a molecular weight of 167.73 g/mol, XLogP of -1.42, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123645280 is sourced from PubChem (CID 123645280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).