CID 87220905

C4H11BNO3 — CID 87220905

IUPAC—
SMILESO[B]OCCNCCO
InChIInChI=1S/C4H11BNO3/c7-3-1-6-2-4-9-5-8/h6-8H,1-4H2
InChIKeyQAYQBOVAHLQGMO-UHFFFAOYSA-N
MW131.95 g/mol
LogP-1.89
Rot. Bonds6

About CID 87220905

CID 87220905 (PubChem CID 87220905) has the molecular formula C4H11BNO3 and a molecular weight of 131.95 g/mol.

Molecular Properties

Compound NameCID 87220905
PubChem CID87220905
Molecular FormulaC4H11BNO3
Molecular Weight131.95 g/mol
Exact Mass132.08
IUPAC Name—
SMILESO[B]OCCNCCO
InChIInChI=1S/C4H11BNO3/c7-3-1-6-2-4-9-5-8/h6-8H,1-4H2
InChIKeyQAYQBOVAHLQGMO-UHFFFAOYSA-N
XLogP-1.89
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.95
LogP ≤ 5-1.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 87220905 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 87220905?
The IUPAC name of CID 87220905 (CID 87220905) is not available.
What is the SMILES notation for CID 87220905?
The canonical SMILES for CID 87220905 is O[B]OCCNCCO.
What is the InChIKey of CID 87220905?
The InChIKey is QAYQBOVAHLQGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11BNO3/c7-3-1-6-2-4-9-5-8/h6-8H,1-4H2.
What are the key properties of CID 87220905?
CID 87220905 has a molecular weight of 131.95 g/mol, XLogP of -1.89, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87220905 is sourced from PubChem (CID 87220905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).