CID 145193789

C6H4BBrO4 — CID 145193789

IUPAC—
SMILES[B]c1c(O)c(O)c(Br)c(O)c1O
InChIInChI=1S/C6H4BBrO4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9-12H
InChIKeyNSGPKRGNWMOHBF-UHFFFAOYSA-N
MW230.81 g/mol
LogP0.07
Rot. Bonds

About CID 145193789

CID 145193789 (PubChem CID 145193789) has the molecular formula C6H4BBrO4 and a molecular weight of 230.81 g/mol.

Molecular Properties

Compound NameCID 145193789
PubChem CID145193789
Molecular FormulaC6H4BBrO4
Molecular Weight230.81 g/mol
Exact Mass229.94
IUPAC Name—
SMILES[B]c1c(O)c(O)c(Br)c(O)c1O
InChIInChI=1S/C6H4BBrO4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9-12H
InChIKeyNSGPKRGNWMOHBF-UHFFFAOYSA-N
XLogP0.07
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.81
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 145193789?
The IUPAC name of CID 145193789 (CID 145193789) is not available.
What is the SMILES notation for CID 145193789?
The canonical SMILES for CID 145193789 is [B]c1c(O)c(O)c(Br)c(O)c1O.
What is the InChIKey of CID 145193789?
The InChIKey is NSGPKRGNWMOHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BBrO4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9-12H.
What are the key properties of CID 145193789?
CID 145193789 has a molecular weight of 230.81 g/mol, XLogP of 0.07, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145193789 is sourced from PubChem (CID 145193789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).