CID 88981506

C6H6BN3 — CID 88981506

IUPAC—
SMILES[B]c1nc(C=C)cnc1N
InChIInChI=1S/C6H6BN3/c1-2-4-3-9-6(8)5(7)10-4/h2-3H,1H2,(H2,8,9)
InChIKeyISCMBHAKUCCZLZ-UHFFFAOYSA-N
MW130.95 g/mol
LogP-0.50
Rot. Bonds1

About CID 88981506

CID 88981506 (PubChem CID 88981506) has the molecular formula C6H6BN3 and a molecular weight of 130.95 g/mol.

Molecular Properties

Compound NameCID 88981506
PubChem CID88981506
Molecular FormulaC6H6BN3
Molecular Weight130.95 g/mol
Exact Mass131.07
IUPAC Name—
SMILES[B]c1nc(C=C)cnc1N
InChIInChI=1S/C6H6BN3/c1-2-4-3-9-6(8)5(7)10-4/h2-3H,1H2,(H2,8,9)
InChIKeyISCMBHAKUCCZLZ-UHFFFAOYSA-N
XLogP-0.50
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.95
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 88981506?
The IUPAC name of CID 88981506 (CID 88981506) is not available.
What is the SMILES notation for CID 88981506?
The canonical SMILES for CID 88981506 is [B]c1nc(C=C)cnc1N.
What is the InChIKey of CID 88981506?
The InChIKey is ISCMBHAKUCCZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BN3/c1-2-4-3-9-6(8)5(7)10-4/h2-3H,1H2,(H2,8,9).
What are the key properties of CID 88981506?
CID 88981506 has a molecular weight of 130.95 g/mol, XLogP of -0.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88981506 is sourced from PubChem (CID 88981506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).