CID 89082455

C7H4BN — CID 89082455

IUPAC—
SMILES[B]c1ccc(C#C)nc1
InChIInChI=1S/C7H4BN/c1-2-7-4-3-6(8)5-9-7/h1,3-5H
InChIKeyRJBUEQAGLSQZBR-UHFFFAOYSA-N
MW112.93 g/mol
LogP-0.14
Rot. Bonds

About CID 89082455

CID 89082455 (PubChem CID 89082455) has the molecular formula C7H4BN and a molecular weight of 112.93 g/mol.

Molecular Properties

Compound NameCID 89082455
PubChem CID89082455
Molecular FormulaC7H4BN
Molecular Weight112.93 g/mol
Exact Mass113.04
IUPAC Name—
SMILES[B]c1ccc(C#C)nc1
InChIInChI=1S/C7H4BN/c1-2-7-4-3-6(8)5-9-7/h1,3-5H
InChIKeyRJBUEQAGLSQZBR-UHFFFAOYSA-N
XLogP-0.14
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.93
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze CID 89082455 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 89082455?
The IUPAC name of CID 89082455 (CID 89082455) is not available.
What is the SMILES notation for CID 89082455?
The canonical SMILES for CID 89082455 is [B]c1ccc(C#C)nc1.
What is the InChIKey of CID 89082455?
The InChIKey is RJBUEQAGLSQZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BN/c1-2-7-4-3-6(8)5-9-7/h1,3-5H.
What are the key properties of CID 89082455?
CID 89082455 has a molecular weight of 112.93 g/mol, XLogP of -0.14, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89082455 is sourced from PubChem (CID 89082455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).