CID 162570339

C12H9BF2N2O2 — CID 162570339

IUPAC—
SMILES[B]c1cccnc1Oc1ccc(C(F)(F)CO)nc1
InChIInChI=1S/C12H9BF2N2O2/c13-9-2-1-5-16-11(9)19-8-3-4-10(17-6-8)12(14,15)7-18/h1-6,18H,7H2
InChIKeyIXAJLCCBYRJGSU-UHFFFAOYSA-N
MW262.02 g/mol
LogP1.15
Rot. Bonds4

About CID 162570339

CID 162570339 (PubChem CID 162570339) has the molecular formula C12H9BF2N2O2 and a molecular weight of 262.02 g/mol.

Molecular Properties

Compound NameCID 162570339
PubChem CID162570339
Molecular FormulaC12H9BF2N2O2
Molecular Weight262.02 g/mol
Exact Mass262.07
IUPAC Name—
SMILES[B]c1cccnc1Oc1ccc(C(F)(F)CO)nc1
InChIInChI=1S/C12H9BF2N2O2/c13-9-2-1-5-16-11(9)19-8-3-4-10(17-6-8)12(14,15)7-18/h1-6,18H,7H2
InChIKeyIXAJLCCBYRJGSU-UHFFFAOYSA-N
XLogP1.15
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.02
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 162570339?
The IUPAC name of CID 162570339 (CID 162570339) is not available.
What is the SMILES notation for CID 162570339?
The canonical SMILES for CID 162570339 is [B]c1cccnc1Oc1ccc(C(F)(F)CO)nc1.
What is the InChIKey of CID 162570339?
The InChIKey is IXAJLCCBYRJGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BF2N2O2/c13-9-2-1-5-16-11(9)19-8-3-4-10(17-6-8)12(14,15)7-18/h1-6,18H,7H2.
What are the key properties of CID 162570339?
CID 162570339 has a molecular weight of 262.02 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162570339 is sourced from PubChem (CID 162570339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).