CID 67709746

C7H9BBrO2 — CID 67709746

IUPAC—
SMILESCc1ccccc1Br.O[B]O
InChIInChI=1S/C7H7Br.BH2O2/c1-6-4-2-3-5-7(6)8;2-1-3/h2-5H,1H3;2-3H
InChIKeyAUKYGIVHJUVJSH-UHFFFAOYSA-N
MW215.86 g/mol
LogP1.26
Rot. Bonds

About CID 67709746

CID 67709746 (PubChem CID 67709746) has the molecular formula C7H9BBrO2 and a molecular weight of 215.86 g/mol.

Molecular Properties

Compound NameCID 67709746
PubChem CID67709746
Molecular FormulaC7H9BBrO2
Molecular Weight215.86 g/mol
Exact Mass214.99
IUPAC Name—
SMILESCc1ccccc1Br.O[B]O
InChIInChI=1S/C7H7Br.BH2O2/c1-6-4-2-3-5-7(6)8;2-1-3/h2-5H,1H3;2-3H
InChIKeyAUKYGIVHJUVJSH-UHFFFAOYSA-N
XLogP1.26
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.86
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 67709746?
The IUPAC name of CID 67709746 (CID 67709746) is not available.
What is the SMILES notation for CID 67709746?
The canonical SMILES for CID 67709746 is Cc1ccccc1Br.O[B]O.
What is the InChIKey of CID 67709746?
The InChIKey is AUKYGIVHJUVJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Br.BH2O2/c1-6-4-2-3-5-7(6)8;2-1-3/h2-5H,1H3;2-3H.
What are the key properties of CID 67709746?
CID 67709746 has a molecular weight of 215.86 g/mol, XLogP of 1.26, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67709746 is sourced from PubChem (CID 67709746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).