CID 58530184

C6H11BFN2O — CID 58530184

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-/m0/s1
InChIKeyJPCCVIHFGUYJOU-WDSKDSINSA-N
MW156.98 g/mol
LogP-0.83
Rot. Bonds2

About CID 58530184

CID 58530184 (PubChem CID 58530184) has the molecular formula C6H11BFN2O and a molecular weight of 156.98 g/mol.

Molecular Properties

Compound NameCID 58530184
PubChem CID58530184
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-/m0/s1
InChIKeyJPCCVIHFGUYJOU-WDSKDSINSA-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'}

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Frequently Asked Questions

What is the IUPAC name of CID 58530184?
The IUPAC name of CID 58530184 (CID 58530184) is not available.
What is the SMILES notation for CID 58530184?
The canonical SMILES for CID 58530184 is N[C@H]1CCN([B]C=O)C[C@@H]1F.
What is the InChIKey of CID 58530184?
The InChIKey is JPCCVIHFGUYJOU-WDSKDSINSA-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-/m0/s1.
What are the key properties of CID 58530184?
CID 58530184 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 58530184 is sourced from PubChem (CID 58530184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).