CID 175111854

C5H4BNO — CID 175111854

IUPAC—
SMILES[B]Oc1ccccn1
InChIInChI=1S/C5H4BNO/c6-8-5-3-1-2-4-7-5/h1-4H
InChIKeyYQFHXUOGZRYPNU-UHFFFAOYSA-N
MW104.90 g/mol
LogP0.54
Rot. Bonds1

About CID 175111854

CID 175111854 (PubChem CID 175111854) has the molecular formula C5H4BNO and a molecular weight of 104.90 g/mol.

Molecular Properties

Compound NameCID 175111854
PubChem CID175111854
Molecular FormulaC5H4BNO
Molecular Weight104.90 g/mol
Exact Mass105.04
IUPAC Name—
SMILES[B]Oc1ccccn1
InChIInChI=1S/C5H4BNO/c6-8-5-3-1-2-4-7-5/h1-4H
InChIKeyYQFHXUOGZRYPNU-UHFFFAOYSA-N
XLogP0.54
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.90
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 175111854 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 175111854?
The IUPAC name of CID 175111854 (CID 175111854) is not available.
What is the SMILES notation for CID 175111854?
The canonical SMILES for CID 175111854 is [B]Oc1ccccn1.
What is the InChIKey of CID 175111854?
The InChIKey is YQFHXUOGZRYPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BNO/c6-8-5-3-1-2-4-7-5/h1-4H.
What are the key properties of CID 175111854?
CID 175111854 has a molecular weight of 104.90 g/mol, XLogP of 0.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175111854 is sourced from PubChem (CID 175111854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).