CID 58352917

C6H4BCl2O2 — CID 58352917

IUPAC—
SMILESO[B]Oc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C6H4BCl2O2/c8-4-1-5(9)3-6(2-4)11-7-10/h1-3,10H
InChIKeyQCCFEAMNQNWYIW-UHFFFAOYSA-N
MW189.81 g/mol
LogP1.90
Rot. Bonds2

About CID 58352917

CID 58352917 (PubChem CID 58352917) has the molecular formula C6H4BCl2O2 and a molecular weight of 189.81 g/mol.

Molecular Properties

Compound NameCID 58352917
PubChem CID58352917
Molecular FormulaC6H4BCl2O2
Molecular Weight189.81 g/mol
Exact Mass188.97
IUPAC Name—
SMILESO[B]Oc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C6H4BCl2O2/c8-4-1-5(9)3-6(2-4)11-7-10/h1-3,10H
InChIKeyQCCFEAMNQNWYIW-UHFFFAOYSA-N
XLogP1.90
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.81
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 58352917?
The IUPAC name of CID 58352917 (CID 58352917) is not available.
What is the SMILES notation for CID 58352917?
The canonical SMILES for CID 58352917 is O[B]Oc1cc(Cl)cc(Cl)c1.
What is the InChIKey of CID 58352917?
The InChIKey is QCCFEAMNQNWYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BCl2O2/c8-4-1-5(9)3-6(2-4)11-7-10/h1-3,10H.
What are the key properties of CID 58352917?
CID 58352917 has a molecular weight of 189.81 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58352917 is sourced from PubChem (CID 58352917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).