CID 169153779

C11H8B4N2O2 — CID 169153779

IUPAC—
SMILES[B]c1c([B])c([B])c2c(c1[B])OCC(C1=NCCN1)O2
InChIInChI=1S/C11H8B4N2O2/c12-5-6(13)8(15)10-9(7(5)14)18-3-4(19-10)11-16-1-2-17-11/h4H,1-3H2,(H,16,17)
InChIKeyHVFWJLJKJGWYJB-UHFFFAOYSA-N
MW243.45 g/mol
LogP-4.00
Rot. Bonds1

About CID 169153779

CID 169153779 (PubChem CID 169153779) has the molecular formula C11H8B4N2O2 and a molecular weight of 243.45 g/mol.

Molecular Properties

Compound NameCID 169153779
PubChem CID169153779
Molecular FormulaC11H8B4N2O2
Molecular Weight243.45 g/mol
Exact Mass244.10
IUPAC Name—
SMILES[B]c1c([B])c([B])c2c(c1[B])OCC(C1=NCCN1)O2
InChIInChI=1S/C11H8B4N2O2/c12-5-6(13)8(15)10-9(7(5)14)18-3-4(19-10)11-16-1-2-17-11/h4H,1-3H2,(H,16,17)
InChIKeyHVFWJLJKJGWYJB-UHFFFAOYSA-N
XLogP-4.00
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.45
LogP ≤ 5-4.00
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 169153779?
The IUPAC name of CID 169153779 (CID 169153779) is not available.
What is the SMILES notation for CID 169153779?
The canonical SMILES for CID 169153779 is [B]c1c([B])c([B])c2c(c1[B])OCC(C1=NCCN1)O2.
What is the InChIKey of CID 169153779?
The InChIKey is HVFWJLJKJGWYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8B4N2O2/c12-5-6(13)8(15)10-9(7(5)14)18-3-4(19-10)11-16-1-2-17-11/h4H,1-3H2,(H,16,17).
What are the key properties of CID 169153779?
CID 169153779 has a molecular weight of 243.45 g/mol, XLogP of -4.00, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169153779 is sourced from PubChem (CID 169153779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).