CID 123378106

C5H6BN — CID 123378106

IUPAC—
SMILES[B]C1=CN=CCC1
InChIInChI=1S/C5H6BN/c6-5-2-1-3-7-4-5/h3-4H,1-2H2
InChIKeyKEZAAGCCUGMTLO-UHFFFAOYSA-N
MW90.92 g/mol
LogP0.86
Rot. Bonds

About CID 123378106

CID 123378106 (PubChem CID 123378106) has the molecular formula C5H6BN and a molecular weight of 90.92 g/mol.

Molecular Properties

Compound NameCID 123378106
PubChem CID123378106
Molecular FormulaC5H6BN
Molecular Weight90.92 g/mol
Exact Mass91.06
IUPAC Name—
SMILES[B]C1=CN=CCC1
InChIInChI=1S/C5H6BN/c6-5-2-1-3-7-4-5/h3-4H,1-2H2
InChIKeyKEZAAGCCUGMTLO-UHFFFAOYSA-N
XLogP0.86
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50090.92
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze CID 123378106 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 123378106?
The IUPAC name of CID 123378106 (CID 123378106) is not available.
What is the SMILES notation for CID 123378106?
The canonical SMILES for CID 123378106 is [B]C1=CN=CCC1.
What is the InChIKey of CID 123378106?
The InChIKey is KEZAAGCCUGMTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6BN/c6-5-2-1-3-7-4-5/h3-4H,1-2H2.
What are the key properties of CID 123378106?
CID 123378106 has a molecular weight of 90.92 g/mol, XLogP of 0.86, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123378106 is sourced from PubChem (CID 123378106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).