CID 89126778

C5H5BO2 — CID 89126778

IUPAC—
SMILES[B][C@@H]1CC(=O)C2OC21
InChIInChI=1S/C5H5BO2/c6-2-1-3(7)5-4(2)8-5/h2,4-5H,1H2/t2-,4?,5?/m1/s1
InChIKeyGRKXRUYOKWKWCF-RHTMMIJTSA-N
MW107.91 g/mol
LogP-0.32
Rot. Bonds

About CID 89126778

CID 89126778 (PubChem CID 89126778) has the molecular formula C5H5BO2 and a molecular weight of 107.91 g/mol.

Molecular Properties

Compound NameCID 89126778
PubChem CID89126778
Molecular FormulaC5H5BO2
Molecular Weight107.91 g/mol
Exact Mass108.04
IUPAC Name—
SMILES[B][C@@H]1CC(=O)C2OC21
InChIInChI=1S/C5H5BO2/c6-2-1-3(7)5-4(2)8-5/h2,4-5H,1H2/t2-,4?,5?/m1/s1
InChIKeyGRKXRUYOKWKWCF-RHTMMIJTSA-N
XLogP-0.32
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.91
LogP ≤ 5-0.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 89126778 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 89126778?
The IUPAC name of CID 89126778 (CID 89126778) is not available.
What is the SMILES notation for CID 89126778?
The canonical SMILES for CID 89126778 is [B][C@@H]1CC(=O)C2OC21.
What is the InChIKey of CID 89126778?
The InChIKey is GRKXRUYOKWKWCF-RHTMMIJTSA-N. The full InChI is InChI=1S/C5H5BO2/c6-2-1-3(7)5-4(2)8-5/h2,4-5H,1H2/t2-,4?,5?/m1/s1.
What are the key properties of CID 89126778?
CID 89126778 has a molecular weight of 107.91 g/mol, XLogP of -0.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89126778 is sourced from PubChem (CID 89126778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).