CID 20783420

C5H8BN2+ — CID 20783420

IUPAC—
SMILES[B][N+]1=NC(C)=CC1C
InChIInChI=1S/C5H8BN2/c1-4-3-5(2)8(6)7-4/h3,5H,1-2H3/q+1
InChIKeyHLJNHZRNTYKEKV-UHFFFAOYSA-N
MW106.94 g/mol
LogP0.84
Rot. Bonds

About CID 20783420

CID 20783420 (PubChem CID 20783420) has the molecular formula C5H8BN2+ and a molecular weight of 106.94 g/mol.

Molecular Properties

Compound NameCID 20783420
PubChem CID20783420
Molecular FormulaC5H8BN2+
Molecular Weight106.94 g/mol
Exact Mass107.08
IUPAC Name—
SMILES[B][N+]1=NC(C)=CC1C
InChIInChI=1S/C5H8BN2/c1-4-3-5(2)8(6)7-4/h3,5H,1-2H3/q+1
InChIKeyHLJNHZRNTYKEKV-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 20783420?
The IUPAC name of CID 20783420 (CID 20783420) is not available.
What is the SMILES notation for CID 20783420?
The canonical SMILES for CID 20783420 is [B][N+]1=NC(C)=CC1C.
What is the InChIKey of CID 20783420?
The InChIKey is HLJNHZRNTYKEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BN2/c1-4-3-5(2)8(6)7-4/h3,5H,1-2H3/q+1.
What are the key properties of CID 20783420?
CID 20783420 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 20783420 is sourced from PubChem (CID 20783420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).