CID 89207227

C8H5BN2O — CID 89207227

IUPAC—
SMILES[B]c1nc(C=O)c2ccccn12
InChIInChI=1S/C8H5BN2O/c9-8-10-6(5-12)7-3-1-2-4-11(7)8/h1-5H
InChIKeyNRIDQUPXLQDCCK-UHFFFAOYSA-N
MW155.95 g/mol
LogP-0.06
Rot. Bonds1

About CID 89207227

CID 89207227 (PubChem CID 89207227) has the molecular formula C8H5BN2O and a molecular weight of 155.95 g/mol.

Molecular Properties

Compound NameCID 89207227
PubChem CID89207227
Molecular FormulaC8H5BN2O
Molecular Weight155.95 g/mol
Exact Mass156.05
IUPAC Name—
SMILES[B]c1nc(C=O)c2ccccn12
InChIInChI=1S/C8H5BN2O/c9-8-10-6(5-12)7-3-1-2-4-11(7)8/h1-5H
InChIKeyNRIDQUPXLQDCCK-UHFFFAOYSA-N
XLogP-0.06
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.95
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 89207227 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 89207227?
The IUPAC name of CID 89207227 (CID 89207227) is not available.
What is the SMILES notation for CID 89207227?
The canonical SMILES for CID 89207227 is [B]c1nc(C=O)c2ccccn12.
What is the InChIKey of CID 89207227?
The InChIKey is NRIDQUPXLQDCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BN2O/c9-8-10-6(5-12)7-3-1-2-4-11(7)8/h1-5H.
What are the key properties of CID 89207227?
CID 89207227 has a molecular weight of 155.95 g/mol, XLogP of -0.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89207227 is sourced from PubChem (CID 89207227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).