CID 176556439

C6H9BN — CID 176556439

IUPAC—
SMILESC=C/C=N\C(=C)[B]C
InChIInChI=1S/C6H9BN/c1-4-5-8-6(2)7-3/h4-5H,1-2H2,3H3/b8-5-
InChIKeyYEANPXDSJGNLAY-YVMONPNESA-N
MW105.96 g/mol
LogP1.47
Rot. Bonds3

About CID 176556439

CID 176556439 (PubChem CID 176556439) has the molecular formula C6H9BN and a molecular weight of 105.96 g/mol.

Molecular Properties

Compound NameCID 176556439
PubChem CID176556439
Molecular FormulaC6H9BN
Molecular Weight105.96 g/mol
Exact Mass106.08
IUPAC Name—
SMILESC=C/C=N\C(=C)[B]C
InChIInChI=1S/C6H9BN/c1-4-5-8-6(2)7-3/h4-5H,1-2H2,3H3/b8-5-
InChIKeyYEANPXDSJGNLAY-YVMONPNESA-N
XLogP1.47
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500105.96
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze CID 176556439 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 176556439?
The IUPAC name of CID 176556439 (CID 176556439) is not available.
What is the SMILES notation for CID 176556439?
The canonical SMILES for CID 176556439 is C=C/C=N\C(=C)[B]C.
What is the InChIKey of CID 176556439?
The InChIKey is YEANPXDSJGNLAY-YVMONPNESA-N. The full InChI is InChI=1S/C6H9BN/c1-4-5-8-6(2)7-3/h4-5H,1-2H2,3H3/b8-5-.
What are the key properties of CID 176556439?
CID 176556439 has a molecular weight of 105.96 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176556439 is sourced from PubChem (CID 176556439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).