CID 58530148

C6H11BFN2O — CID 58530148

IUPAC—
SMILESN[C@H]1CCN([B]C=O)C[C@H]1F
InChIInChI=1S/C6H11BFN2O/c8-5-3-10(7-4-11)2-1-6(5)9/h4-6H,1-3,9H2/t5-,6+/m1/s1
InChIKeyJPCCVIHFGUYJOU-RITPCOANSA-N
MW156.98 g/mol
LogP-0.83
Rot. Bonds2

About CID 58530148

CID 58530148 (PubChem CID 58530148) has the molecular formula C6H11BFN2O and a molecular weight of 156.98 g/mol.

Molecular Properties

Compound NameCID 58530148
PubChem CID58530148
Molecular FormulaC6H11BFN2O
Molecular Weight156.98 g/mol
Exact Mass157.09
IUPAC Name—
SMILESN[C@H]1CCN([B]C=O)C[C@H]1F
InChIInChI=1S/C6H11BFN2O/c8-5-3-10(7-4-11)2-1-6(5)9/h4-6H,1-3,9H2/t5-,6+/m1/s1
InChIKeyJPCCVIHFGUYJOU-RITPCOANSA-N
XLogP-0.83
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.98
LogP ≤ 5-0.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 58530148 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 58530148?
The IUPAC name of CID 58530148 (CID 58530148) is not available.
What is the SMILES notation for CID 58530148?
The canonical SMILES for CID 58530148 is N[C@H]1CCN([B]C=O)C[C@H]1F.
What is the InChIKey of CID 58530148?
The InChIKey is JPCCVIHFGUYJOU-RITPCOANSA-N. The full InChI is InChI=1S/C6H11BFN2O/c8-5-3-10(7-4-11)2-1-6(5)9/h4-6H,1-3,9H2/t5-,6+/m1/s1.
What are the key properties of CID 58530148?
CID 58530148 has a molecular weight of 156.98 g/mol, XLogP of -0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58530148 is sourced from PubChem (CID 58530148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).