CID 145436634

C7H9BFIO2 — CID 145436634

IUPAC—
SMILES[B]C1CC2(O)CC(F)C(I)C2O1
InChIInChI=1S/C7H9BFIO2/c8-4-2-7(11)1-3(9)5(10)6(7)12-4/h3-6,11H,1-2H2
InChIKeyPSOYEBCEVJFJQK-UHFFFAOYSA-N
MW281.86 g/mol
LogP0.55
Rot. Bonds

About CID 145436634

CID 145436634 (PubChem CID 145436634) has the molecular formula C7H9BFIO2 and a molecular weight of 281.86 g/mol.

Molecular Properties

Compound NameCID 145436634
PubChem CID145436634
Molecular FormulaC7H9BFIO2
Molecular Weight281.86 g/mol
Exact Mass281.97
IUPAC Name—
SMILES[B]C1CC2(O)CC(F)C(I)C2O1
InChIInChI=1S/C7H9BFIO2/c8-4-2-7(11)1-3(9)5(10)6(7)12-4/h3-6,11H,1-2H2
InChIKeyPSOYEBCEVJFJQK-UHFFFAOYSA-N
XLogP0.55
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.86
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 145436634?
The IUPAC name of CID 145436634 (CID 145436634) is not available.
What is the SMILES notation for CID 145436634?
The canonical SMILES for CID 145436634 is [B]C1CC2(O)CC(F)C(I)C2O1.
What is the InChIKey of CID 145436634?
The InChIKey is PSOYEBCEVJFJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BFIO2/c8-4-2-7(11)1-3(9)5(10)6(7)12-4/h3-6,11H,1-2H2.
What are the key properties of CID 145436634?
CID 145436634 has a molecular weight of 281.86 g/mol, XLogP of 0.55, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145436634 is sourced from PubChem (CID 145436634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).