CID 58970820

C8H4BNO2 — CID 58970820

IUPAC—
SMILES[B]N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C8H4BNO2/c9-10-7(11)5-3-1-2-4-6(5)8(10)12/h1-4H
InChIKeyZQBKRZUTZXPZON-UHFFFAOYSA-N
MW156.94 g/mol
LogP0.37
Rot. Bonds

About CID 58970820

CID 58970820 (PubChem CID 58970820) has the molecular formula C8H4BNO2 and a molecular weight of 156.94 g/mol.

Molecular Properties

Compound NameCID 58970820
PubChem CID58970820
Molecular FormulaC8H4BNO2
Molecular Weight156.94 g/mol
Exact Mass157.03
IUPAC Name—
SMILES[B]N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C8H4BNO2/c9-10-7(11)5-3-1-2-4-6(5)8(10)12/h1-4H
InChIKeyZQBKRZUTZXPZON-UHFFFAOYSA-N
XLogP0.37
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.94
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 58970820 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 58970820?
The IUPAC name of CID 58970820 (CID 58970820) is not available.
What is the SMILES notation for CID 58970820?
The canonical SMILES for CID 58970820 is [B]N1C(=O)c2ccccc2C1=O.
What is the InChIKey of CID 58970820?
The InChIKey is ZQBKRZUTZXPZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BNO2/c9-10-7(11)5-3-1-2-4-6(5)8(10)12/h1-4H.
What are the key properties of CID 58970820?
CID 58970820 has a molecular weight of 156.94 g/mol, XLogP of 0.37, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58970820 is sourced from PubChem (CID 58970820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).