CID 58530074

C5H8B2N2O3 — CID 58530074

IUPAC—
SMILESO=C[B]N1CC(O)CN1[B]C=O
InChIInChI=1S/C5H8B2N2O3/c10-3-6-8-1-5(12)2-9(8)7-4-11/h3-5,12H,1-2H2
InChIKeyHFDTTXJNYBZCIF-UHFFFAOYSA-N
MW165.75 g/mol
LogP-2.50
Rot. Bonds4

About CID 58530074

CID 58530074 (PubChem CID 58530074) has the molecular formula C5H8B2N2O3 and a molecular weight of 165.75 g/mol.

Molecular Properties

Compound NameCID 58530074
PubChem CID58530074
Molecular FormulaC5H8B2N2O3
Molecular Weight165.75 g/mol
Exact Mass166.07
IUPAC Name—
SMILESO=C[B]N1CC(O)CN1[B]C=O
InChIInChI=1S/C5H8B2N2O3/c10-3-6-8-1-5(12)2-9(8)7-4-11/h3-5,12H,1-2H2
InChIKeyHFDTTXJNYBZCIF-UHFFFAOYSA-N
XLogP-2.50
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.75
LogP ≤ 5-2.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 58530074?
The IUPAC name of CID 58530074 (CID 58530074) is not available.
What is the SMILES notation for CID 58530074?
The canonical SMILES for CID 58530074 is O=C[B]N1CC(O)CN1[B]C=O.
What is the InChIKey of CID 58530074?
The InChIKey is HFDTTXJNYBZCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8B2N2O3/c10-3-6-8-1-5(12)2-9(8)7-4-11/h3-5,12H,1-2H2.
What are the key properties of CID 58530074?
CID 58530074 has a molecular weight of 165.75 g/mol, XLogP of -2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58530074 is sourced from PubChem (CID 58530074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).