CID 89250060

C6H8BN — CID 89250060

IUPAC—
SMILES[B]C1=C(C)C(N)C=C1
InChIInChI=1S/C6H8BN/c1-4-5(7)2-3-6(4)8/h2-3,6H,8H2,1H3
InChIKeyXDXCAFCYOLEFMW-UHFFFAOYSA-N
MW104.95 g/mol
LogP0.33
Rot. Bonds

About CID 89250060

CID 89250060 (PubChem CID 89250060) has the molecular formula C6H8BN and a molecular weight of 104.95 g/mol.

Molecular Properties

Compound NameCID 89250060
PubChem CID89250060
Molecular FormulaC6H8BN
Molecular Weight104.95 g/mol
Exact Mass105.07
IUPAC Name—
SMILES[B]C1=C(C)C(N)C=C1
InChIInChI=1S/C6H8BN/c1-4-5(7)2-3-6(4)8/h2-3,6H,8H2,1H3
InChIKeyXDXCAFCYOLEFMW-UHFFFAOYSA-N
XLogP0.33
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.95
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 89250060?
The IUPAC name of CID 89250060 (CID 89250060) is not available.
What is the SMILES notation for CID 89250060?
The canonical SMILES for CID 89250060 is [B]C1=C(C)C(N)C=C1.
What is the InChIKey of CID 89250060?
The InChIKey is XDXCAFCYOLEFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BN/c1-4-5(7)2-3-6(4)8/h2-3,6H,8H2,1H3.
What are the key properties of CID 89250060?
CID 89250060 has a molecular weight of 104.95 g/mol, XLogP of 0.33, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89250060 is sourced from PubChem (CID 89250060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).