CID 88543585

C6H6BN3 — CID 88543585

IUPAC—
SMILES[B]C(=C)NC1=NC=NC1=C
InChIInChI=1S/C6H6BN3/c1-4-6(9-3-8-4)10-5(2)7/h3H,1-2H2,(H,8,9,10)
InChIKeySDPCOCCZNWOLGG-UHFFFAOYSA-N
MW130.95 g/mol
LogP0.17
Rot. Bonds1

About CID 88543585

CID 88543585 (PubChem CID 88543585) has the molecular formula C6H6BN3 and a molecular weight of 130.95 g/mol.

Molecular Properties

Compound NameCID 88543585
PubChem CID88543585
Molecular FormulaC6H6BN3
Molecular Weight130.95 g/mol
Exact Mass131.07
IUPAC Name—
SMILES[B]C(=C)NC1=NC=NC1=C
InChIInChI=1S/C6H6BN3/c1-4-6(9-3-8-4)10-5(2)7/h3H,1-2H2,(H,8,9,10)
InChIKeySDPCOCCZNWOLGG-UHFFFAOYSA-N
XLogP0.17
TPSA36.75 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 ≤ 50.17
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 88543585?
The IUPAC name of CID 88543585 (CID 88543585) is not available.
What is the SMILES notation for CID 88543585?
The canonical SMILES for CID 88543585 is [B]C(=C)NC1=NC=NC1=C.
What is the InChIKey of CID 88543585?
The InChIKey is SDPCOCCZNWOLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BN3/c1-4-6(9-3-8-4)10-5(2)7/h3H,1-2H2,(H,8,9,10).
What are the key properties of CID 88543585?
CID 88543585 has a molecular weight of 130.95 g/mol, XLogP of 0.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88543585 is sourced from PubChem (CID 88543585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).