CID 68729067

C9H10BO2 — CID 68729067

IUPAC—
SMILESO[B]O.c1cc2cc(c1)C1CC21
InChIInChI=1S/C9H8.BH2O2/c1-2-6-4-7(3-1)9-5-8(6)9;2-1-3/h1-4,8-9H,5H2;2-3H
InChIKeyNJZIQOHEESCQSK-UHFFFAOYSA-N
MW160.99 g/mol
LogP0.78
Rot. Bonds

About CID 68729067

CID 68729067 (PubChem CID 68729067) has the molecular formula C9H10BO2 and a molecular weight of 160.99 g/mol.

Molecular Properties

Compound NameCID 68729067
PubChem CID68729067
Molecular FormulaC9H10BO2
Molecular Weight160.99 g/mol
Exact Mass161.08
IUPAC Name—
SMILESO[B]O.c1cc2cc(c1)C1CC21
InChIInChI=1S/C9H8.BH2O2/c1-2-6-4-7(3-1)9-5-8(6)9;2-1-3/h1-4,8-9H,5H2;2-3H
InChIKeyNJZIQOHEESCQSK-UHFFFAOYSA-N
XLogP0.78
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.99
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 68729067 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 68729067?
The IUPAC name of CID 68729067 (CID 68729067) is not available.
What is the SMILES notation for CID 68729067?
The canonical SMILES for CID 68729067 is O[B]O.c1cc2cc(c1)C1CC21.
What is the InChIKey of CID 68729067?
The InChIKey is NJZIQOHEESCQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8.BH2O2/c1-2-6-4-7(3-1)9-5-8(6)9;2-1-3/h1-4,8-9H,5H2;2-3H.
What are the key properties of CID 68729067?
CID 68729067 has a molecular weight of 160.99 g/mol, XLogP of 0.78, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 68729067 is sourced from PubChem (CID 68729067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).