CID 67836619

C8H12B — CID 67836619

IUPAC—
SMILESCCC1=C(CC)C=C[B]1
InChIInChI=1S/C8H12B/c1-3-7-5-6-9-8(7)4-2/h5-6H,3-4H2,1-2H3
InChIKeyCXCKXNQAQUVZPT-UHFFFAOYSA-N
MW119.00 g/mol
LogP2.29
Rot. Bonds2

About CID 67836619

CID 67836619 (PubChem CID 67836619) has the molecular formula C8H12B and a molecular weight of 119.00 g/mol.

Molecular Properties

Compound NameCID 67836619
PubChem CID67836619
Molecular FormulaC8H12B
Molecular Weight119.00 g/mol
Exact Mass119.10
IUPAC Name—
SMILESCCC1=C(CC)C=C[B]1
InChIInChI=1S/C8H12B/c1-3-7-5-6-9-8(7)4-2/h5-6H,3-4H2,1-2H3
InChIKeyCXCKXNQAQUVZPT-UHFFFAOYSA-N
XLogP2.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.00
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze CID 67836619 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 67836619?
The IUPAC name of CID 67836619 (CID 67836619) is not available.
What is the SMILES notation for CID 67836619?
The canonical SMILES for CID 67836619 is CCC1=C(CC)C=C[B]1.
What is the InChIKey of CID 67836619?
The InChIKey is CXCKXNQAQUVZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12B/c1-3-7-5-6-9-8(7)4-2/h5-6H,3-4H2,1-2H3.
What are the key properties of CID 67836619?
CID 67836619 has a molecular weight of 119.00 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67836619 is sourced from PubChem (CID 67836619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).