CID 171082442

C8H10BClIOP — CID 171082442

IUPAC—
SMILESCC.[B]c1ccc(OPI)c(Cl)c1
InChIInChI=1S/C6H4BClIOP.C2H6/c7-4-1-2-6(10-11-9)5(8)3-4;1-2/h1-3,11H;1-2H3
InChIKeyIWVYFQYGTJXTNE-UHFFFAOYSA-N
MW326.31 g/mol
LogP3.48
Rot. Bonds2

About CID 171082442

CID 171082442 (PubChem CID 171082442) has the molecular formula C8H10BClIOP and a molecular weight of 326.31 g/mol.

Molecular Properties

Compound NameCID 171082442
PubChem CID171082442
Molecular FormulaC8H10BClIOP
Molecular Weight326.31 g/mol
Exact Mass325.93
IUPAC Name—
SMILESCC.[B]c1ccc(OPI)c(Cl)c1
InChIInChI=1S/C6H4BClIOP.C2H6/c7-4-1-2-6(10-11-9)5(8)3-4;1-2/h1-3,11H;1-2H3
InChIKeyIWVYFQYGTJXTNE-UHFFFAOYSA-N
XLogP3.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 171082442?
The IUPAC name of CID 171082442 (CID 171082442) is not available.
What is the SMILES notation for CID 171082442?
The canonical SMILES for CID 171082442 is CC.[B]c1ccc(OPI)c(Cl)c1.
What is the InChIKey of CID 171082442?
The InChIKey is IWVYFQYGTJXTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BClIOP.C2H6/c7-4-1-2-6(10-11-9)5(8)3-4;1-2/h1-3,11H;1-2H3.
What are the key properties of CID 171082442?
CID 171082442 has a molecular weight of 326.31 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171082442 is sourced from PubChem (CID 171082442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).