CID 168785803

C6H5BClO3 — CID 168785803

IUPAC—
SMILESO[B]Oc1cccc(Cl)c1O
InChIInChI=1S/C6H5BClO3/c8-4-2-1-3-5(6(4)9)11-7-10/h1-3,9-10H
InChIKeySWNCETLUGRTQMZ-UHFFFAOYSA-N
MW171.37 g/mol
LogP0.95
Rot. Bonds2

About CID 168785803

CID 168785803 (PubChem CID 168785803) has the molecular formula C6H5BClO3 and a molecular weight of 171.37 g/mol.

Molecular Properties

Compound NameCID 168785803
PubChem CID168785803
Molecular FormulaC6H5BClO3
Molecular Weight171.37 g/mol
Exact Mass171.00
IUPAC Name—
SMILESO[B]Oc1cccc(Cl)c1O
InChIInChI=1S/C6H5BClO3/c8-4-2-1-3-5(6(4)9)11-7-10/h1-3,9-10H
InChIKeySWNCETLUGRTQMZ-UHFFFAOYSA-N
XLogP0.95
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.37
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 168785803 with MolForge

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

Launch Full Analysis

Related Compounds

2-chloro-6-(2-chlorophenoxy)phenol
CID 101247244
3-chlorobenzene-1,2-diol;hydroiodide
CID 70006724
CID 158044895
CID 158044895
CID 58110672
CID 58110672
CID 67560361
CID 67560361
2-chloro-6-methylphenol;yttrium
CID 178141464
2,6-Dimethoxy-phenol boronic acid
CID 68597712
CID 57455647
CID 57455647
2-(aminooxymethyl)-6-chlorophenol
CID 117277054
CID 159082737
CID 159082737
3-[(2-chlorophenoxy)methyl]-1H-indol-7-ol
CID 117181875
CID 140708979
CID 140708979

Frequently Asked Questions

What is the IUPAC name of CID 168785803?
The IUPAC name of CID 168785803 (CID 168785803) is not available.
What is the SMILES notation for CID 168785803?
The canonical SMILES for CID 168785803 is O[B]Oc1cccc(Cl)c1O.
What is the InChIKey of CID 168785803?
The InChIKey is SWNCETLUGRTQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BClO3/c8-4-2-1-3-5(6(4)9)11-7-10/h1-3,9-10H.
What are the key properties of CID 168785803?
CID 168785803 has a molecular weight of 171.37 g/mol, XLogP of 0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168785803 is sourced from PubChem (CID 168785803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).