CID 174426970

C8H12BBrO2 — CID 174426970

IUPAC—
SMILESO.O.[B]c1ccc(CCBr)cc1
InChIInChI=1S/C8H8BBr.2H2O/c9-8-3-1-7(2-4-8)5-6-10;;/h1-4H,5-6H2;2*1H2
InChIKeyVJLDMHFIJICJJA-UHFFFAOYSA-N
MW230.90 g/mol
LogP-0.23
Rot. Bonds2

About CID 174426970

CID 174426970 (PubChem CID 174426970) has the molecular formula C8H12BBrO2 and a molecular weight of 230.90 g/mol.

Molecular Properties

Compound NameCID 174426970
PubChem CID174426970
Molecular FormulaC8H12BBrO2
Molecular Weight230.90 g/mol
Exact Mass230.01
IUPAC Name—
SMILESO.O.[B]c1ccc(CCBr)cc1
InChIInChI=1S/C8H8BBr.2H2O/c9-8-3-1-7(2-4-8)5-6-10;;/h1-4H,5-6H2;2*1H2
InChIKeyVJLDMHFIJICJJA-UHFFFAOYSA-N
XLogP-0.23
TPSA63.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.90
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174426970?
The IUPAC name of CID 174426970 (CID 174426970) is not available.
What is the SMILES notation for CID 174426970?
The canonical SMILES for CID 174426970 is O.O.[B]c1ccc(CCBr)cc1.
What is the InChIKey of CID 174426970?
The InChIKey is VJLDMHFIJICJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BBr.2H2O/c9-8-3-1-7(2-4-8)5-6-10;;/h1-4H,5-6H2;2*1H2.
What are the key properties of CID 174426970?
CID 174426970 has a molecular weight of 230.90 g/mol, XLogP of -0.23, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174426970 is sourced from PubChem (CID 174426970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).