CID 175950759

C11H8BFN3O4 — CID 175950759

IUPAC—
SMILESO=[N+]([O-])c1ccc(-n2cc(C3[B]OOC3)cn2)c(F)c1
InChIInChI=1S/C11H8BFN3O4/c13-10-3-8(16(17)18)1-2-11(10)15-5-7(4-14-15)9-6-19-20-12-9/h1-5,9H,6H2
InChIKeySEDLMMCYPDURTC-UHFFFAOYSA-N
MW276.01 g/mol
LogP1.54
Rot. Bonds3

About CID 175950759

CID 175950759 (PubChem CID 175950759) has the molecular formula C11H8BFN3O4 and a molecular weight of 276.01 g/mol.

Molecular Properties

Compound NameCID 175950759
PubChem CID175950759
Molecular FormulaC11H8BFN3O4
Molecular Weight276.01 g/mol
Exact Mass276.06
IUPAC Name—
SMILESO=[N+]([O-])c1ccc(-n2cc(C3[B]OOC3)cn2)c(F)c1
InChIInChI=1S/C11H8BFN3O4/c13-10-3-8(16(17)18)1-2-11(10)15-5-7(4-14-15)9-6-19-20-12-9/h1-5,9H,6H2
InChIKeySEDLMMCYPDURTC-UHFFFAOYSA-N
XLogP1.54
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.01
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 175950759?
The IUPAC name of CID 175950759 (CID 175950759) is not available.
What is the SMILES notation for CID 175950759?
The canonical SMILES for CID 175950759 is O=[N+]([O-])c1ccc(-n2cc(C3[B]OOC3)cn2)c(F)c1.
What is the InChIKey of CID 175950759?
The InChIKey is SEDLMMCYPDURTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BFN3O4/c13-10-3-8(16(17)18)1-2-11(10)15-5-7(4-14-15)9-6-19-20-12-9/h1-5,9H,6H2.
What are the key properties of CID 175950759?
CID 175950759 has a molecular weight of 276.01 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175950759 is sourced from PubChem (CID 175950759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).