CID 174021484

C8H9BFN3O2 — CID 174021484

IUPAC—
SMILES[B]n1c(=O)n2n(c1=O)C(CCF)C=CC2
InChIInChI=1S/C8H9BFN3O2/c9-12-7(14)11-5-1-2-6(3-4-10)13(11)8(12)15/h1-2,6H,3-5H2
InChIKeyDXQUDBUAOAXODC-UHFFFAOYSA-N
MW208.99 g/mol
LogP-0.79
Rot. Bonds2

About CID 174021484

CID 174021484 (PubChem CID 174021484) has the molecular formula C8H9BFN3O2 and a molecular weight of 208.99 g/mol.

Molecular Properties

Compound NameCID 174021484
PubChem CID174021484
Molecular FormulaC8H9BFN3O2
Molecular Weight208.99 g/mol
Exact Mass209.08
IUPAC Name—
SMILES[B]n1c(=O)n2n(c1=O)C(CCF)C=CC2
InChIInChI=1S/C8H9BFN3O2/c9-12-7(14)11-5-1-2-6(3-4-10)13(11)8(12)15/h1-2,6H,3-5H2
InChIKeyDXQUDBUAOAXODC-UHFFFAOYSA-N
XLogP-0.79
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.99
LogP ≤ 5-0.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174021484?
The IUPAC name of CID 174021484 (CID 174021484) is not available.
What is the SMILES notation for CID 174021484?
The canonical SMILES for CID 174021484 is [B]n1c(=O)n2n(c1=O)C(CCF)C=CC2.
What is the InChIKey of CID 174021484?
The InChIKey is DXQUDBUAOAXODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BFN3O2/c9-12-7(14)11-5-1-2-6(3-4-10)13(11)8(12)15/h1-2,6H,3-5H2.
What are the key properties of CID 174021484?
CID 174021484 has a molecular weight of 208.99 g/mol, XLogP of -0.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174021484 is sourced from PubChem (CID 174021484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).