1,4-Dihydro-1,4-azaborine

C4H5BN — CID 66931564

IUPAC—
SMILES[B]1C=CNC=C1
InChIInChI=1S/C4H5BN/c1-3-6-4-2-5-1/h1-4,6H
InChIKeySILQUGRBMODPJP-UHFFFAOYSA-N
MW77.90 g/mol
LogP0.24
Rot. Bonds

About 1,4-Dihydro-1,4-azaborine

1,4-Dihydro-1,4-azaborine (PubChem CID 66931564) has the molecular formula C4H5BN and a molecular weight of 77.90 g/mol.

Molecular Properties

Compound Name1,4-Dihydro-1,4-azaborine
PubChem CID66931564
Molecular FormulaC4H5BN
Molecular Weight77.90 g/mol
Exact Mass78.05
IUPAC Name—
SMILES[B]1C=CNC=C1
InChIInChI=1S/C4H5BN/c1-3-6-4-2-5-1/h1-4,6H
InChIKeySILQUGRBMODPJP-UHFFFAOYSA-N
XLogP0.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50077.90
LogP ≤ 50.24
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 1,4-Dihydro-1,4-azaborine?
The IUPAC name of 1,4-Dihydro-1,4-azaborine (CID 66931564) is not available.
What is the SMILES notation for 1,4-Dihydro-1,4-azaborine?
The canonical SMILES for 1,4-Dihydro-1,4-azaborine is [B]1C=CNC=C1.
What is the InChIKey of 1,4-Dihydro-1,4-azaborine?
The InChIKey is SILQUGRBMODPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5BN/c1-3-6-4-2-5-1/h1-4,6H.
What are the key properties of 1,4-Dihydro-1,4-azaborine?
1,4-Dihydro-1,4-azaborine has a molecular weight of 77.90 g/mol, XLogP of 0.24, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-Dihydro-1,4-azaborine is sourced from PubChem (CID 66931564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).