CID 174714761

C6H8BClO3 — CID 174714761

IUPAC—
SMILESO.O.[B]c1ccc(O)c(Cl)c1
InChIInChI=1S/C6H4BClO.2H2O/c7-4-1-2-6(9)5(8)3-4;;/h1-3,9H;2*1H2
InChIKeyJPQOEJVBTLDNOZ-UHFFFAOYSA-N
MW174.39 g/mol
LogP-0.81
Rot. Bonds

About CID 174714761

CID 174714761 (PubChem CID 174714761) has the molecular formula C6H8BClO3 and a molecular weight of 174.39 g/mol.

Molecular Properties

Compound NameCID 174714761
PubChem CID174714761
Molecular FormulaC6H8BClO3
Molecular Weight174.39 g/mol
Exact Mass174.03
IUPAC Name—
SMILESO.O.[B]c1ccc(O)c(Cl)c1
InChIInChI=1S/C6H4BClO.2H2O/c7-4-1-2-6(9)5(8)3-4;;/h1-3,9H;2*1H2
InChIKeyJPQOEJVBTLDNOZ-UHFFFAOYSA-N
XLogP-0.81
TPSA83.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.39
LogP ≤ 5-0.81
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 174714761?
The IUPAC name of CID 174714761 (CID 174714761) is not available.
What is the SMILES notation for CID 174714761?
The canonical SMILES for CID 174714761 is O.O.[B]c1ccc(O)c(Cl)c1.
What is the InChIKey of CID 174714761?
The InChIKey is JPQOEJVBTLDNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BClO.2H2O/c7-4-1-2-6(9)5(8)3-4;;/h1-3,9H;2*1H2.
What are the key properties of CID 174714761?
CID 174714761 has a molecular weight of 174.39 g/mol, XLogP of -0.81, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174714761 is sourced from PubChem (CID 174714761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).