CID 91501490

C6H8BN4+2 — CID 91501490

IUPAC—
SMILES[B]([N+]1=CCC=N1)[N+]1=CCC=N1
InChIInChI=1S/C6H8BN4/c1-3-8-10(5-1)7-11-6-2-4-9-11/h3-6H,1-2H2/q+2
InChIKeyFCJXGUFDMGXXAW-UHFFFAOYSA-N
MW146.97 g/mol
LogP-0.53
Rot. Bonds2

About CID 91501490

CID 91501490 (PubChem CID 91501490) has the molecular formula C6H8BN4+2 and a molecular weight of 146.97 g/mol.

Molecular Properties

Compound NameCID 91501490
PubChem CID91501490
Molecular FormulaC6H8BN4+2
Molecular Weight146.97 g/mol
Exact Mass147.08
IUPAC Name—
SMILES[B]([N+]1=CCC=N1)[N+]1=CCC=N1
InChIInChI=1S/C6H8BN4/c1-3-8-10(5-1)7-11-6-2-4-9-11/h3-6H,1-2H2/q+2
InChIKeyFCJXGUFDMGXXAW-UHFFFAOYSA-N
XLogP-0.53
TPSA30.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.97
LogP ≤ 5-0.53
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 91501490?
The IUPAC name of CID 91501490 (CID 91501490) is not available.
What is the SMILES notation for CID 91501490?
The canonical SMILES for CID 91501490 is [B]([N+]1=CCC=N1)[N+]1=CCC=N1.
What is the InChIKey of CID 91501490?
The InChIKey is FCJXGUFDMGXXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BN4/c1-3-8-10(5-1)7-11-6-2-4-9-11/h3-6H,1-2H2/q+2.
What are the key properties of CID 91501490?
CID 91501490 has a molecular weight of 146.97 g/mol, XLogP of -0.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91501490 is sourced from PubChem (CID 91501490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).