CID 160738261

C8H18BClO2 — CID 160738261

IUPAC—
SMILESC.C.[B]COC(=O)C(C)(Cl)CC
InChIInChI=1S/C6H10BClO2.2CH4/c1-3-6(2,8)5(9)10-4-7;;/h3-4H2,1-2H3;2*1H4
InChIKeyIOFORYWJYBFJFY-UHFFFAOYSA-N
MW192.50 g/mol
LogP2.34
Rot. Bonds3

About CID 160738261

CID 160738261 (PubChem CID 160738261) has the molecular formula C8H18BClO2 and a molecular weight of 192.50 g/mol.

Molecular Properties

Compound NameCID 160738261
PubChem CID160738261
Molecular FormulaC8H18BClO2
Molecular Weight192.50 g/mol
Exact Mass192.11
IUPAC Name—
SMILESC.C.[B]COC(=O)C(C)(Cl)CC
InChIInChI=1S/C6H10BClO2.2CH4/c1-3-6(2,8)5(9)10-4-7;;/h3-4H2,1-2H3;2*1H4
InChIKeyIOFORYWJYBFJFY-UHFFFAOYSA-N
XLogP2.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.50
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 160738261?
The IUPAC name of CID 160738261 (CID 160738261) is not available.
What is the SMILES notation for CID 160738261?
The canonical SMILES for CID 160738261 is C.C.[B]COC(=O)C(C)(Cl)CC.
What is the InChIKey of CID 160738261?
The InChIKey is IOFORYWJYBFJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10BClO2.2CH4/c1-3-6(2,8)5(9)10-4-7;;/h3-4H2,1-2H3;2*1H4.
What are the key properties of CID 160738261?
CID 160738261 has a molecular weight of 192.50 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160738261 is sourced from PubChem (CID 160738261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).