CID 70974309

C5H8BIN3 — CID 70974309

IUPAC—
SMILESC[B]c1c(N)nn(I)c1C
InChIInChI=1S/C5H8BIN3/c1-3-4(6-2)5(8)9-10(3)7/h1-2H3,(H2,8,9)
InChIKeyFOEQOJWNUHLQRG-UHFFFAOYSA-N
MW247.86 g/mol
LogP0.35
Rot. Bonds1

About CID 70974309

CID 70974309 (PubChem CID 70974309) has the molecular formula C5H8BIN3 and a molecular weight of 247.86 g/mol.

Molecular Properties

Compound NameCID 70974309
PubChem CID70974309
Molecular FormulaC5H8BIN3
Molecular Weight247.86 g/mol
Exact Mass247.99
IUPAC Name—
SMILESC[B]c1c(N)nn(I)c1C
InChIInChI=1S/C5H8BIN3/c1-3-4(6-2)5(8)9-10(3)7/h1-2H3,(H2,8,9)
InChIKeyFOEQOJWNUHLQRG-UHFFFAOYSA-N
XLogP0.35
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.86
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 70974309?
The IUPAC name of CID 70974309 (CID 70974309) is not available.
What is the SMILES notation for CID 70974309?
The canonical SMILES for CID 70974309 is C[B]c1c(N)nn(I)c1C.
What is the InChIKey of CID 70974309?
The InChIKey is FOEQOJWNUHLQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BIN3/c1-3-4(6-2)5(8)9-10(3)7/h1-2H3,(H2,8,9).
What are the key properties of CID 70974309?
CID 70974309 has a molecular weight of 247.86 g/mol, XLogP of 0.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70974309 is sourced from PubChem (CID 70974309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).