CID 140811759

C6H4BBrClO2 — CID 140811759

IUPAC—
SMILESO[B]Oc1ccc(Cl)cc1Br
InChIInChI=1S/C6H4BBrClO2/c8-5-3-4(9)1-2-6(5)11-7-10/h1-3,10H
InChIKeyBDEAZPIVNRPFOS-UHFFFAOYSA-N
MW234.27 g/mol
LogP2.01
Rot. Bonds2

About CID 140811759

CID 140811759 (PubChem CID 140811759) has the molecular formula C6H4BBrClO2 and a molecular weight of 234.27 g/mol.

Molecular Properties

Compound NameCID 140811759
PubChem CID140811759
Molecular FormulaC6H4BBrClO2
Molecular Weight234.27 g/mol
Exact Mass232.92
IUPAC Name—
SMILESO[B]Oc1ccc(Cl)cc1Br
InChIInChI=1S/C6H4BBrClO2/c8-5-3-4(9)1-2-6(5)11-7-10/h1-3,10H
InChIKeyBDEAZPIVNRPFOS-UHFFFAOYSA-N
XLogP2.01
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1-(2-bromo-4-chlorophenoxy)butan-2-ol
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Frequently Asked Questions

What is the IUPAC name of CID 140811759?
The IUPAC name of CID 140811759 (CID 140811759) is not available.
What is the SMILES notation for CID 140811759?
The canonical SMILES for CID 140811759 is O[B]Oc1ccc(Cl)cc1Br.
What is the InChIKey of CID 140811759?
The InChIKey is BDEAZPIVNRPFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BBrClO2/c8-5-3-4(9)1-2-6(5)11-7-10/h1-3,10H.
What are the key properties of CID 140811759?
CID 140811759 has a molecular weight of 234.27 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140811759 is sourced from PubChem (CID 140811759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).