CID 88945130

C5H7BFNO — CID 88945130

IUPAC—
SMILES[B]N1C[C@@H](F)C[C@H]1C=O
InChIInChI=1S/C5H7BFNO/c6-8-2-4(7)1-5(8)3-9/h3-5H,1-2H2/t4-,5-/m0/s1
InChIKeyCUOFSCRIFDUGEY-WHFBIAKZSA-N
MW126.93 g/mol
LogP-0.32
Rot. Bonds1

About CID 88945130

CID 88945130 (PubChem CID 88945130) has the molecular formula C5H7BFNO and a molecular weight of 126.93 g/mol.

Molecular Properties

Compound NameCID 88945130
PubChem CID88945130
Molecular FormulaC5H7BFNO
Molecular Weight126.93 g/mol
Exact Mass127.06
IUPAC Name—
SMILES[B]N1C[C@@H](F)C[C@H]1C=O
InChIInChI=1S/C5H7BFNO/c6-8-2-4(7)1-5(8)3-9/h3-5H,1-2H2/t4-,5-/m0/s1
InChIKeyCUOFSCRIFDUGEY-WHFBIAKZSA-N
XLogP-0.32
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.93
LogP ≤ 5-0.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 88945130 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 88945130?
The IUPAC name of CID 88945130 (CID 88945130) is not available.
What is the SMILES notation for CID 88945130?
The canonical SMILES for CID 88945130 is [B]N1C[C@@H](F)C[C@H]1C=O.
What is the InChIKey of CID 88945130?
The InChIKey is CUOFSCRIFDUGEY-WHFBIAKZSA-N. The full InChI is InChI=1S/C5H7BFNO/c6-8-2-4(7)1-5(8)3-9/h3-5H,1-2H2/t4-,5-/m0/s1.
What are the key properties of CID 88945130?
CID 88945130 has a molecular weight of 126.93 g/mol, XLogP of -0.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88945130 is sourced from PubChem (CID 88945130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).