CID 89270748

C5H6BNO — CID 89270748

IUPAC—
SMILES[B]Cc1cc(C)on1
InChIInChI=1S/C5H6BNO/c1-4-2-5(3-6)7-8-4/h2H,3H2,1H3
InChIKeyMSRZMXCCGGLNJU-UHFFFAOYSA-N
MW106.92 g/mol
LogP0.65
Rot. Bonds1

About CID 89270748

CID 89270748 (PubChem CID 89270748) has the molecular formula C5H6BNO and a molecular weight of 106.92 g/mol.

Molecular Properties

Compound NameCID 89270748
PubChem CID89270748
Molecular FormulaC5H6BNO
Molecular Weight106.92 g/mol
Exact Mass107.05
IUPAC Name—
SMILES[B]Cc1cc(C)on1
InChIInChI=1S/C5H6BNO/c1-4-2-5(3-6)7-8-4/h2H,3H2,1H3
InChIKeyMSRZMXCCGGLNJU-UHFFFAOYSA-N
XLogP0.65
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.92
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 89270748?
The IUPAC name of CID 89270748 (CID 89270748) is not available.
What is the SMILES notation for CID 89270748?
The canonical SMILES for CID 89270748 is [B]Cc1cc(C)on1.
What is the InChIKey of CID 89270748?
The InChIKey is MSRZMXCCGGLNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6BNO/c1-4-2-5(3-6)7-8-4/h2H,3H2,1H3.
What are the key properties of CID 89270748?
CID 89270748 has a molecular weight of 106.92 g/mol, XLogP of 0.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89270748 is sourced from PubChem (CID 89270748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).