CID 22968145

C5H8BN2+ — CID 22968145

IUPAC—
SMILES[B][N+]1=NC(C)C=C1C
InChIInChI=1S/C5H8BN2/c1-4-3-5(2)8(6)7-4/h3-4H,1-2H3/q+1
InChIKeyBCXFCXCSFQBHPO-UHFFFAOYSA-N
MW106.94 g/mol
LogP0.84
Rot. Bonds

About CID 22968145

CID 22968145 (PubChem CID 22968145) has the molecular formula C5H8BN2+ and a molecular weight of 106.94 g/mol.

Molecular Properties

Compound NameCID 22968145
PubChem CID22968145
Molecular FormulaC5H8BN2+
Molecular Weight106.94 g/mol
Exact Mass107.08
IUPAC Name—
SMILES[B][N+]1=NC(C)C=C1C
InChIInChI=1S/C5H8BN2/c1-4-3-5(2)8(6)7-4/h3-4H,1-2H3/q+1
InChIKeyBCXFCXCSFQBHPO-UHFFFAOYSA-N
XLogP0.84
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.94
LogP ≤ 50.84
H-Bond Donors ≤ 50
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 22968145?
The IUPAC name of CID 22968145 (CID 22968145) is not available.
What is the SMILES notation for CID 22968145?
The canonical SMILES for CID 22968145 is [B][N+]1=NC(C)C=C1C.
What is the InChIKey of CID 22968145?
The InChIKey is BCXFCXCSFQBHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BN2/c1-4-3-5(2)8(6)7-4/h3-4H,1-2H3/q+1.
What are the key properties of CID 22968145?
CID 22968145 has a molecular weight of 106.94 g/mol, XLogP of 0.84, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 22968145 is sourced from PubChem (CID 22968145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).