CID 174539697

C7H11BO2 — CID 174539697

IUPAC—
SMILESO.O.[B]c1ccccc1C
InChIInChI=1S/C7H7B.2H2O/c1-6-4-2-3-5-7(6)8;;/h2-5H,1H3;2*1H2
InChIKeyDAACKWXXEUFMAB-UHFFFAOYSA-N
MW137.97 g/mol
LogP-0.86
Rot. Bonds

About CID 174539697

CID 174539697 (PubChem CID 174539697) has the molecular formula C7H11BO2 and a molecular weight of 137.97 g/mol.

Molecular Properties

Compound NameCID 174539697
PubChem CID174539697
Molecular FormulaC7H11BO2
Molecular Weight137.97 g/mol
Exact Mass138.09
IUPAC Name—
SMILESO.O.[B]c1ccccc1C
InChIInChI=1S/C7H7B.2H2O/c1-6-4-2-3-5-7(6)8;;/h2-5H,1H3;2*1H2
InChIKeyDAACKWXXEUFMAB-UHFFFAOYSA-N
XLogP-0.86
TPSA63.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.97
LogP ≤ 5-0.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 174539697?
The IUPAC name of CID 174539697 (CID 174539697) is not available.
What is the SMILES notation for CID 174539697?
The canonical SMILES for CID 174539697 is O.O.[B]c1ccccc1C.
What is the InChIKey of CID 174539697?
The InChIKey is DAACKWXXEUFMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7B.2H2O/c1-6-4-2-3-5-7(6)8;;/h2-5H,1H3;2*1H2.
What are the key properties of CID 174539697?
CID 174539697 has a molecular weight of 137.97 g/mol, XLogP of -0.86, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174539697 is sourced from PubChem (CID 174539697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).