CID 89200603

C8H8BNO2 — CID 89200603

IUPAC—
SMILES[B]c1cncc(C2OCCO2)c1
InChIInChI=1S/C8H8BNO2/c9-7-3-6(4-10-5-7)8-11-1-2-12-8/h3-5,8H,1-2H2
InChIKeyVSNMCFKAAIJTAT-UHFFFAOYSA-N
MW160.97 g/mol
LogP-0.08
Rot. Bonds1

About CID 89200603

CID 89200603 (PubChem CID 89200603) has the molecular formula C8H8BNO2 and a molecular weight of 160.97 g/mol.

Molecular Properties

Compound NameCID 89200603
PubChem CID89200603
Molecular FormulaC8H8BNO2
Molecular Weight160.97 g/mol
Exact Mass161.06
IUPAC Name—
SMILES[B]c1cncc(C2OCCO2)c1
InChIInChI=1S/C8H8BNO2/c9-7-3-6(4-10-5-7)8-11-1-2-12-8/h3-5,8H,1-2H2
InChIKeyVSNMCFKAAIJTAT-UHFFFAOYSA-N
XLogP-0.08
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.97
LogP ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 89200603?
The IUPAC name of CID 89200603 (CID 89200603) is not available.
What is the SMILES notation for CID 89200603?
The canonical SMILES for CID 89200603 is [B]c1cncc(C2OCCO2)c1.
What is the InChIKey of CID 89200603?
The InChIKey is VSNMCFKAAIJTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BNO2/c9-7-3-6(4-10-5-7)8-11-1-2-12-8/h3-5,8H,1-2H2.
What are the key properties of CID 89200603?
CID 89200603 has a molecular weight of 160.97 g/mol, XLogP of -0.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89200603 is sourced from PubChem (CID 89200603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).