CID 68616606

C6H8BN2 — CID 68616606

IUPAC—
SMILESC[B]c1cncc(N)c1
InChIInChI=1S/C6H8BN2/c1-7-5-2-6(8)4-9-3-5/h2-4H,8H2,1H3
InChIKeyFZWLQAJQMHWFGL-UHFFFAOYSA-N
MW118.96 g/mol
LogP0.04
Rot. Bonds1

About CID 68616606

CID 68616606 (PubChem CID 68616606) has the molecular formula C6H8BN2 and a molecular weight of 118.96 g/mol.

Molecular Properties

Compound NameCID 68616606
PubChem CID68616606
Molecular FormulaC6H8BN2
Molecular Weight118.96 g/mol
Exact Mass119.08
IUPAC Name—
SMILESC[B]c1cncc(N)c1
InChIInChI=1S/C6H8BN2/c1-7-5-2-6(8)4-9-3-5/h2-4H,8H2,1H3
InChIKeyFZWLQAJQMHWFGL-UHFFFAOYSA-N
XLogP0.04
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.96
LogP ≤ 50.04
H-Bond Donors ≤ 51
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 68616606?
The IUPAC name of CID 68616606 (CID 68616606) is not available.
What is the SMILES notation for CID 68616606?
The canonical SMILES for CID 68616606 is C[B]c1cncc(N)c1.
What is the InChIKey of CID 68616606?
The InChIKey is FZWLQAJQMHWFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BN2/c1-7-5-2-6(8)4-9-3-5/h2-4H,8H2,1H3.
What are the key properties of CID 68616606?
CID 68616606 has a molecular weight of 118.96 g/mol, XLogP of 0.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 68616606 is sourced from PubChem (CID 68616606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).