CID 153350524

C9H6BBrO — CID 153350524

IUPAC—
SMILES[B]Cc1cc(Br)c2occc2c1
InChIInChI=1S/C9H6BBrO/c10-5-6-3-7-1-2-12-9(7)8(11)4-6/h1-4H,5H2
InChIKeyGNESECLBPSUECB-UHFFFAOYSA-N
MW220.86 g/mol
LogP2.86
Rot. Bonds1

About CID 153350524

CID 153350524 (PubChem CID 153350524) has the molecular formula C9H6BBrO and a molecular weight of 220.86 g/mol.

Molecular Properties

Compound NameCID 153350524
PubChem CID153350524
Molecular FormulaC9H6BBrO
Molecular Weight220.86 g/mol
Exact Mass219.97
IUPAC Name—
SMILES[B]Cc1cc(Br)c2occc2c1
InChIInChI=1S/C9H6BBrO/c10-5-6-3-7-1-2-12-9(7)8(11)4-6/h1-4H,5H2
InChIKeyGNESECLBPSUECB-UHFFFAOYSA-N
XLogP2.86
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.86
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze CID 153350524 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 153350524?
The IUPAC name of CID 153350524 (CID 153350524) is not available.
What is the SMILES notation for CID 153350524?
The canonical SMILES for CID 153350524 is [B]Cc1cc(Br)c2occc2c1.
What is the InChIKey of CID 153350524?
The InChIKey is GNESECLBPSUECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BBrO/c10-5-6-3-7-1-2-12-9(7)8(11)4-6/h1-4H,5H2.
What are the key properties of CID 153350524?
CID 153350524 has a molecular weight of 220.86 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153350524 is sourced from PubChem (CID 153350524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).