CID 57080447

C8H8BO2 — CID 57080447

IUPAC—
SMILESC=CO[B]Oc1ccccc1
InChIInChI=1S/C8H8BO2/c1-2-10-9-11-8-6-4-3-5-7-8/h2-7H,1H2
InChIKeyZGYMJCXIOWPQQW-UHFFFAOYSA-N
MW146.96 g/mol
LogP1.76
Rot. Bonds4

About CID 57080447

CID 57080447 (PubChem CID 57080447) has the molecular formula C8H8BO2 and a molecular weight of 146.96 g/mol.

Molecular Properties

Compound NameCID 57080447
PubChem CID57080447
Molecular FormulaC8H8BO2
Molecular Weight146.96 g/mol
Exact Mass147.06
IUPAC Name—
SMILESC=CO[B]Oc1ccccc1
InChIInChI=1S/C8H8BO2/c1-2-10-9-11-8-6-4-3-5-7-8/h2-7H,1H2
InChIKeyZGYMJCXIOWPQQW-UHFFFAOYSA-N
XLogP1.76
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.96
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze CID 57080447 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 57080447?
The IUPAC name of CID 57080447 (CID 57080447) is not available.
What is the SMILES notation for CID 57080447?
The canonical SMILES for CID 57080447 is C=CO[B]Oc1ccccc1.
What is the InChIKey of CID 57080447?
The InChIKey is ZGYMJCXIOWPQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BO2/c1-2-10-9-11-8-6-4-3-5-7-8/h2-7H,1H2.
What are the key properties of CID 57080447?
CID 57080447 has a molecular weight of 146.96 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57080447 is sourced from PubChem (CID 57080447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).