CID 146970917

C13H8BI — CID 146970917

IUPAC—
SMILES[B]c1ccc2c(c1)Cc1cc(I)ccc1-2
InChIInChI=1S/C13H8BI/c14-10-1-3-12-8(6-10)5-9-7-11(15)2-4-13(9)12/h1-4,6-7H,5H2
InChIKeyGYWAWANMFCHQJD-UHFFFAOYSA-N
MW301.92 g/mol
LogP2.66
Rot. Bonds

About CID 146970917

CID 146970917 (PubChem CID 146970917) has the molecular formula C13H8BI and a molecular weight of 301.92 g/mol.

Molecular Properties

Compound NameCID 146970917
PubChem CID146970917
Molecular FormulaC13H8BI
Molecular Weight301.92 g/mol
Exact Mass301.98
IUPAC Name—
SMILES[B]c1ccc2c(c1)Cc1cc(I)ccc1-2
InChIInChI=1S/C13H8BI/c14-10-1-3-12-8(6-10)5-9-7-11(15)2-4-13(9)12/h1-4,6-7H,5H2
InChIKeyGYWAWANMFCHQJD-UHFFFAOYSA-N
XLogP2.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.92
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 146970917?
The IUPAC name of CID 146970917 (CID 146970917) is not available.
What is the SMILES notation for CID 146970917?
The canonical SMILES for CID 146970917 is [B]c1ccc2c(c1)Cc1cc(I)ccc1-2.
What is the InChIKey of CID 146970917?
The InChIKey is GYWAWANMFCHQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BI/c14-10-1-3-12-8(6-10)5-9-7-11(15)2-4-13(9)12/h1-4,6-7H,5H2.
What are the key properties of CID 146970917?
CID 146970917 has a molecular weight of 301.92 g/mol, XLogP of 2.66, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 146970917 is sourced from PubChem (CID 146970917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).