CID 157398216

C6H5BNO — CID 157398216

IUPAC—
SMILES[B]1NOc2ccccc21
InChIInChI=1S/C6H5BNO/c1-2-4-6-5(3-1)7-8-9-6/h1-4,8H
InChIKeyFRYHNYKLRROJBU-UHFFFAOYSA-N
MW117.92 g/mol
LogP-0.17
Rot. Bonds

About CID 157398216

CID 157398216 (PubChem CID 157398216) has the molecular formula C6H5BNO and a molecular weight of 117.92 g/mol.

Molecular Properties

Compound NameCID 157398216
PubChem CID157398216
Molecular FormulaC6H5BNO
Molecular Weight117.92 g/mol
Exact Mass118.05
IUPAC Name—
SMILES[B]1NOc2ccccc21
InChIInChI=1S/C6H5BNO/c1-2-4-6-5(3-1)7-8-9-6/h1-4,8H
InChIKeyFRYHNYKLRROJBU-UHFFFAOYSA-N
XLogP-0.17
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.92
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 157398216 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 157398216?
The IUPAC name of CID 157398216 (CID 157398216) is not available.
What is the SMILES notation for CID 157398216?
The canonical SMILES for CID 157398216 is [B]1NOc2ccccc21.
What is the InChIKey of CID 157398216?
The InChIKey is FRYHNYKLRROJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BNO/c1-2-4-6-5(3-1)7-8-9-6/h1-4,8H.
What are the key properties of CID 157398216?
CID 157398216 has a molecular weight of 117.92 g/mol, XLogP of -0.17, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157398216 is sourced from PubChem (CID 157398216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).