CID 89227961

C7H5BCl2O — CID 89227961

IUPAC—
SMILES[B]c1cc(OC)cc(Cl)c1Cl
InChIInChI=1S/C7H5BCl2O/c1-11-4-2-5(8)7(10)6(9)3-4/h2-3H,1H3
InChIKeyQGDBSUHGWVZEGQ-UHFFFAOYSA-N
MW186.83 g/mol
LogP1.80
Rot. Bonds1

About CID 89227961

CID 89227961 (PubChem CID 89227961) has the molecular formula C7H5BCl2O and a molecular weight of 186.83 g/mol.

Molecular Properties

Compound NameCID 89227961
PubChem CID89227961
Molecular FormulaC7H5BCl2O
Molecular Weight186.83 g/mol
Exact Mass185.98
IUPAC Name—
SMILES[B]c1cc(OC)cc(Cl)c1Cl
InChIInChI=1S/C7H5BCl2O/c1-11-4-2-5(8)7(10)6(9)3-4/h2-3H,1H3
InChIKeyQGDBSUHGWVZEGQ-UHFFFAOYSA-N
XLogP1.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.83
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze CID 89227961 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 89227961?
The IUPAC name of CID 89227961 (CID 89227961) is not available.
What is the SMILES notation for CID 89227961?
The canonical SMILES for CID 89227961 is [B]c1cc(OC)cc(Cl)c1Cl.
What is the InChIKey of CID 89227961?
The InChIKey is QGDBSUHGWVZEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BCl2O/c1-11-4-2-5(8)7(10)6(9)3-4/h2-3H,1H3.
What are the key properties of CID 89227961?
CID 89227961 has a molecular weight of 186.83 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89227961 is sourced from PubChem (CID 89227961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).