CID 70262104

C6H4BCl2O — CID 70262104

IUPAC—
SMILESO[B]c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C6H4BCl2O/c8-5-2-1-4(7-10)3-6(5)9/h1-3,10H
InChIKeyOOOWKCTUQFEWFC-UHFFFAOYSA-N
MW173.81 g/mol
LogP1.23
Rot. Bonds1

About CID 70262104

CID 70262104 (PubChem CID 70262104) has the molecular formula C6H4BCl2O and a molecular weight of 173.81 g/mol.

Molecular Properties

Compound NameCID 70262104
PubChem CID70262104
Molecular FormulaC6H4BCl2O
Molecular Weight173.81 g/mol
Exact Mass172.97
IUPAC Name—
SMILESO[B]c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C6H4BCl2O/c8-5-2-1-4(7-10)3-6(5)9/h1-3,10H
InChIKeyOOOWKCTUQFEWFC-UHFFFAOYSA-N
XLogP1.23
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.81
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 70262104?
The IUPAC name of CID 70262104 (CID 70262104) is not available.
What is the SMILES notation for CID 70262104?
The canonical SMILES for CID 70262104 is O[B]c1ccc(Cl)c(Cl)c1.
What is the InChIKey of CID 70262104?
The InChIKey is OOOWKCTUQFEWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BCl2O/c8-5-2-1-4(7-10)3-6(5)9/h1-3,10H.
What are the key properties of CID 70262104?
CID 70262104 has a molecular weight of 173.81 g/mol, XLogP of 1.23, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70262104 is sourced from PubChem (CID 70262104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).