CID 91232918

C6H4BN2 — CID 91232918

IUPAC—
SMILES[B]1N=Nc2ccccc21
InChIInChI=1S/C6H4BN2/c1-2-4-6-5(3-1)7-9-8-6/h1-4H
InChIKeyFVVGSOQWADBDHX-UHFFFAOYSA-N
MW114.92 g/mol
LogP1.03
Rot. Bonds

About CID 91232918

CID 91232918 (PubChem CID 91232918) has the molecular formula C6H4BN2 and a molecular weight of 114.92 g/mol.

Molecular Properties

Compound NameCID 91232918
PubChem CID91232918
Molecular FormulaC6H4BN2
Molecular Weight114.92 g/mol
Exact Mass115.05
IUPAC Name—
SMILES[B]1N=Nc2ccccc21
InChIInChI=1S/C6H4BN2/c1-2-4-6-5(3-1)7-9-8-6/h1-4H
InChIKeyFVVGSOQWADBDHX-UHFFFAOYSA-N
XLogP1.03
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.92
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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3-bromo-3H-indazole
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Frequently Asked Questions

What is the IUPAC name of CID 91232918?
The IUPAC name of CID 91232918 (CID 91232918) is not available.
What is the SMILES notation for CID 91232918?
The canonical SMILES for CID 91232918 is [B]1N=Nc2ccccc21.
What is the InChIKey of CID 91232918?
The InChIKey is FVVGSOQWADBDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BN2/c1-2-4-6-5(3-1)7-9-8-6/h1-4H.
What are the key properties of CID 91232918?
CID 91232918 has a molecular weight of 114.92 g/mol, XLogP of 1.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91232918 is sourced from PubChem (CID 91232918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).