CID 123371855

C11H8BN4O2 — CID 123371855

IUPAC—
SMILES[B](Oc1ccccc1)On1cnc2cncnc21
InChIInChI=1S/C11H8BN4O2/c1-2-4-9(5-3-1)17-12-18-16-8-15-10-6-13-7-14-11(10)16/h1-8H
InChIKeyXFSYROZTUIXKND-UHFFFAOYSA-N
MW239.02 g/mol
LogP0.87
Rot. Bonds4

About CID 123371855

CID 123371855 (PubChem CID 123371855) has the molecular formula C11H8BN4O2 and a molecular weight of 239.02 g/mol.

Molecular Properties

Compound NameCID 123371855
PubChem CID123371855
Molecular FormulaC11H8BN4O2
Molecular Weight239.02 g/mol
Exact Mass239.07
IUPAC Name—
SMILES[B](Oc1ccccc1)On1cnc2cncnc21
InChIInChI=1S/C11H8BN4O2/c1-2-4-9(5-3-1)17-12-18-16-8-15-10-6-13-7-14-11(10)16/h1-8H
InChIKeyXFSYROZTUIXKND-UHFFFAOYSA-N
XLogP0.87
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.02
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 123371855?
The IUPAC name of CID 123371855 (CID 123371855) is not available.
What is the SMILES notation for CID 123371855?
The canonical SMILES for CID 123371855 is [B](Oc1ccccc1)On1cnc2cncnc21.
What is the InChIKey of CID 123371855?
The InChIKey is XFSYROZTUIXKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BN4O2/c1-2-4-9(5-3-1)17-12-18-16-8-15-10-6-13-7-14-11(10)16/h1-8H.
What are the key properties of CID 123371855?
CID 123371855 has a molecular weight of 239.02 g/mol, XLogP of 0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123371855 is sourced from PubChem (CID 123371855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).