CID 89039728

C6H4BIN4 — CID 89039728

IUPAC—
SMILES[B]c1nc(I)c2c(N)nccn12
InChIInChI=1S/C6H4BIN4/c7-6-11-4(8)3-5(9)10-1-2-12(3)6/h1-2H,(H2,9,10)
InChIKeyLRLYDYXLHYSSFC-UHFFFAOYSA-N
MW269.84 g/mol
LogP-0.29
Rot. Bonds

About CID 89039728

CID 89039728 (PubChem CID 89039728) has the molecular formula C6H4BIN4 and a molecular weight of 269.84 g/mol.

Molecular Properties

Compound NameCID 89039728
PubChem CID89039728
Molecular FormulaC6H4BIN4
Molecular Weight269.84 g/mol
Exact Mass269.96
IUPAC Name—
SMILES[B]c1nc(I)c2c(N)nccn12
InChIInChI=1S/C6H4BIN4/c7-6-11-4(8)3-5(9)10-1-2-12(3)6/h1-2H,(H2,9,10)
InChIKeyLRLYDYXLHYSSFC-UHFFFAOYSA-N
XLogP-0.29
TPSA56.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.84
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 89039728?
The IUPAC name of CID 89039728 (CID 89039728) is not available.
What is the SMILES notation for CID 89039728?
The canonical SMILES for CID 89039728 is [B]c1nc(I)c2c(N)nccn12.
What is the InChIKey of CID 89039728?
The InChIKey is LRLYDYXLHYSSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BIN4/c7-6-11-4(8)3-5(9)10-1-2-12(3)6/h1-2H,(H2,9,10).
What are the key properties of CID 89039728?
CID 89039728 has a molecular weight of 269.84 g/mol, XLogP of -0.29, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89039728 is sourced from PubChem (CID 89039728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).