CID 89407865

C7H5BN2 — CID 89407865

IUPAC—
SMILES[B]c1cccc(CC#N)n1
InChIInChI=1S/C7H5BN2/c8-7-3-1-2-6(10-7)4-5-9/h1-3H,4H2
InChIKeyRFGLCPXJRFHPEH-UHFFFAOYSA-N
MW127.94 g/mol
LogP-0.06
Rot. Bonds1

About CID 89407865

CID 89407865 (PubChem CID 89407865) has the molecular formula C7H5BN2 and a molecular weight of 127.94 g/mol.

Molecular Properties

Compound NameCID 89407865
PubChem CID89407865
Molecular FormulaC7H5BN2
Molecular Weight127.94 g/mol
Exact Mass128.05
IUPAC Name—
SMILES[B]c1cccc(CC#N)n1
InChIInChI=1S/C7H5BN2/c8-7-3-1-2-6(10-7)4-5-9/h1-3H,4H2
InChIKeyRFGLCPXJRFHPEH-UHFFFAOYSA-N
XLogP-0.06
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.94
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 89407865 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 89407865?
The IUPAC name of CID 89407865 (CID 89407865) is not available.
What is the SMILES notation for CID 89407865?
The canonical SMILES for CID 89407865 is [B]c1cccc(CC#N)n1.
What is the InChIKey of CID 89407865?
The InChIKey is RFGLCPXJRFHPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BN2/c8-7-3-1-2-6(10-7)4-5-9/h1-3H,4H2.
What are the key properties of CID 89407865?
CID 89407865 has a molecular weight of 127.94 g/mol, XLogP of -0.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89407865 is sourced from PubChem (CID 89407865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).