CID 123198957

C5H8BClO2 — CID 123198957

IUPAC—
SMILES[B]C1OC(CO)CC1Cl
InChIInChI=1S/C5H8BClO2/c6-5-4(7)1-3(2-8)9-5/h3-5,8H,1-2H2
InChIKeyIVXMWURIMBHCHL-UHFFFAOYSA-N
MW146.38 g/mol
LogP-0.13
Rot. Bonds1

About CID 123198957

CID 123198957 (PubChem CID 123198957) has the molecular formula C5H8BClO2 and a molecular weight of 146.38 g/mol.

Molecular Properties

Compound NameCID 123198957
PubChem CID123198957
Molecular FormulaC5H8BClO2
Molecular Weight146.38 g/mol
Exact Mass146.03
IUPAC Name—
SMILES[B]C1OC(CO)CC1Cl
InChIInChI=1S/C5H8BClO2/c6-5-4(7)1-3(2-8)9-5/h3-5,8H,1-2H2
InChIKeyIVXMWURIMBHCHL-UHFFFAOYSA-N
XLogP-0.13
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.38
LogP ≤ 5-0.13
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'}

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Frequently Asked Questions

What is the IUPAC name of CID 123198957?
The IUPAC name of CID 123198957 (CID 123198957) is not available.
What is the SMILES notation for CID 123198957?
The canonical SMILES for CID 123198957 is [B]C1OC(CO)CC1Cl.
What is the InChIKey of CID 123198957?
The InChIKey is IVXMWURIMBHCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BClO2/c6-5-4(7)1-3(2-8)9-5/h3-5,8H,1-2H2.
What are the key properties of CID 123198957?
CID 123198957 has a molecular weight of 146.38 g/mol, XLogP of -0.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123198957 is sourced from PubChem (CID 123198957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).