CID 174686734

C15H15BFN2 — CID 174686734

IUPAC—
SMILESC1=CC=CNC=C1.F.[B].c1ccc2ncccc2c1
InChIInChI=1S/C9H7N.C6H7N.B.FH/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-6-7-5-3-1;;/h1-7H;1-7H;;1H
InChIKeyPTVPVSRMDCXEMK-UHFFFAOYSA-N
MW253.11 g/mol
LogP3.18
Rot. Bonds

About CID 174686734

CID 174686734 (PubChem CID 174686734) has the molecular formula C15H15BFN2 and a molecular weight of 253.11 g/mol.

Molecular Properties

Compound NameCID 174686734
PubChem CID174686734
Molecular FormulaC15H15BFN2
Molecular Weight253.11 g/mol
Exact Mass253.13
IUPAC Name—
SMILESC1=CC=CNC=C1.F.[B].c1ccc2ncccc2c1
InChIInChI=1S/C9H7N.C6H7N.B.FH/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-6-7-5-3-1;;/h1-7H;1-7H;;1H
InChIKeyPTVPVSRMDCXEMK-UHFFFAOYSA-N
XLogP3.18
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.11
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 174686734?
The IUPAC name of CID 174686734 (CID 174686734) is not available.
What is the SMILES notation for CID 174686734?
The canonical SMILES for CID 174686734 is C1=CC=CNC=C1.F.[B].c1ccc2ncccc2c1.
What is the InChIKey of CID 174686734?
The InChIKey is PTVPVSRMDCXEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N.C6H7N.B.FH/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-6-7-5-3-1;;/h1-7H;1-7H;;1H.
What are the key properties of CID 174686734?
CID 174686734 has a molecular weight of 253.11 g/mol, XLogP of 3.18, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174686734 is sourced from PubChem (CID 174686734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).