CID 159053897

C6H7BClO3 — CID 159053897

IUPAC—
SMILESO[B]O.Oc1ccc(Cl)cc1
InChIInChI=1S/C6H5ClO.BH2O2/c7-5-1-3-6(8)4-2-5;2-1-3/h1-4,8H;2-3H
InChIKeyZNOHAEFRLYAKDK-UHFFFAOYSA-N
MW173.38 g/mol
LogP0.55
Rot. Bonds

About CID 159053897

CID 159053897 (PubChem CID 159053897) has the molecular formula C6H7BClO3 and a molecular weight of 173.38 g/mol.

Molecular Properties

Compound NameCID 159053897
PubChem CID159053897
Molecular FormulaC6H7BClO3
Molecular Weight173.38 g/mol
Exact Mass173.02
IUPAC Name—
SMILESO[B]O.Oc1ccc(Cl)cc1
InChIInChI=1S/C6H5ClO.BH2O2/c7-5-1-3-6(8)4-2-5;2-1-3/h1-4,8H;2-3H
InChIKeyZNOHAEFRLYAKDK-UHFFFAOYSA-N
XLogP0.55
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.38
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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bis(4-chlorophenol);chromium
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4-chlorophenol;piperazine
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4-[(E)-2-(4-chlorophenyl)ethenyl]phenol
CID 5376643
4-chlorophenol;prop-1-ene
CID 158486029
4-chlorophenol;3,5-dimethylphenol
CID 160790221
2-bromophenol;4-chlorophenol
CID 70539432
CID 174824648
CID 174824648
chlorobenzene;phenol
CID 19771485
4-chloro-3-methylphenol;4-chlorophenol
CID 70419775

Frequently Asked Questions

What is the IUPAC name of CID 159053897?
The IUPAC name of CID 159053897 (CID 159053897) is not available.
What is the SMILES notation for CID 159053897?
The canonical SMILES for CID 159053897 is O[B]O.Oc1ccc(Cl)cc1.
What is the InChIKey of CID 159053897?
The InChIKey is ZNOHAEFRLYAKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClO.BH2O2/c7-5-1-3-6(8)4-2-5;2-1-3/h1-4,8H;2-3H.
What are the key properties of CID 159053897?
CID 159053897 has a molecular weight of 173.38 g/mol, XLogP of 0.55, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159053897 is sourced from PubChem (CID 159053897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).