CID 155597827

C8H9BClO — CID 155597827

IUPAC—
SMILESC[B]c1ccc(Cl)cc1CO
InChIInChI=1S/C8H9BClO/c1-9-8-3-2-7(10)4-6(8)5-11/h2-4,11H,5H2,1H3
InChIKeyZQCGUPQSSCGEBE-UHFFFAOYSA-N
MW167.42 g/mol
LogP1.21
Rot. Bonds2

About CID 155597827

CID 155597827 (PubChem CID 155597827) has the molecular formula C8H9BClO and a molecular weight of 167.42 g/mol.

Molecular Properties

Compound NameCID 155597827
PubChem CID155597827
Molecular FormulaC8H9BClO
Molecular Weight167.42 g/mol
Exact Mass167.04
IUPAC Name—
SMILESC[B]c1ccc(Cl)cc1CO
InChIInChI=1S/C8H9BClO/c1-9-8-3-2-7(10)4-6(8)5-11/h2-4,11H,5H2,1H3
InChIKeyZQCGUPQSSCGEBE-UHFFFAOYSA-N
XLogP1.21
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.42
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 2778112
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CID 118269434
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Frequently Asked Questions

What is the IUPAC name of CID 155597827?
The IUPAC name of CID 155597827 (CID 155597827) is not available.
What is the SMILES notation for CID 155597827?
The canonical SMILES for CID 155597827 is C[B]c1ccc(Cl)cc1CO.
What is the InChIKey of CID 155597827?
The InChIKey is ZQCGUPQSSCGEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BClO/c1-9-8-3-2-7(10)4-6(8)5-11/h2-4,11H,5H2,1H3.
What are the key properties of CID 155597827?
CID 155597827 has a molecular weight of 167.42 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155597827 is sourced from PubChem (CID 155597827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).