CID 87661495

C4H7BN2O2 — CID 87661495

IUPAC—
SMILES[B]NC(=O)CCC(N)=O
InChIInChI=1S/C4H7BN2O2/c5-7-4(9)2-1-3(6)8/h1-2H2,(H2,6,8)(H,7,9)
InChIKeyFFFGAGGMEOZURL-UHFFFAOYSA-N
MW125.92 g/mol
LogP-1.55
Rot. Bonds3

About CID 87661495

CID 87661495 (PubChem CID 87661495) has the molecular formula C4H7BN2O2 and a molecular weight of 125.92 g/mol.

Molecular Properties

Compound NameCID 87661495
PubChem CID87661495
Molecular FormulaC4H7BN2O2
Molecular Weight125.92 g/mol
Exact Mass126.06
IUPAC Name—
SMILES[B]NC(=O)CCC(N)=O
InChIInChI=1S/C4H7BN2O2/c5-7-4(9)2-1-3(6)8/h1-2H2,(H2,6,8)(H,7,9)
InChIKeyFFFGAGGMEOZURL-UHFFFAOYSA-N
XLogP-1.55
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.92
LogP ≤ 5-1.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 87661495 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 87661495?
The IUPAC name of CID 87661495 (CID 87661495) is not available.
What is the SMILES notation for CID 87661495?
The canonical SMILES for CID 87661495 is [B]NC(=O)CCC(N)=O.
What is the InChIKey of CID 87661495?
The InChIKey is FFFGAGGMEOZURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7BN2O2/c5-7-4(9)2-1-3(6)8/h1-2H2,(H2,6,8)(H,7,9).
What are the key properties of CID 87661495?
CID 87661495 has a molecular weight of 125.92 g/mol, XLogP of -1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87661495 is sourced from PubChem (CID 87661495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).