CID 90071398

C3H5BClO — CID 90071398

IUPAC—
SMILESO[B]/C=C/CCl
InChIInChI=1S/C3H5BClO/c5-3-1-2-4-6/h1-2,6H,3H2/b2-1+
InChIKeyJXIBAXISESQQQN-OWOJBTEDSA-N
MW103.34 g/mol
LogP0.35
Rot. Bonds2

About CID 90071398

CID 90071398 (PubChem CID 90071398) has the molecular formula C3H5BClO and a molecular weight of 103.34 g/mol.

Molecular Properties

Compound NameCID 90071398
PubChem CID90071398
Molecular FormulaC3H5BClO
Molecular Weight103.34 g/mol
Exact Mass103.01
IUPAC Name—
SMILESO[B]/C=C/CCl
InChIInChI=1S/C3H5BClO/c5-3-1-2-4-6/h1-2,6H,3H2/b2-1+
InChIKeyJXIBAXISESQQQN-OWOJBTEDSA-N
XLogP0.35
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500103.34
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 90071398?
The IUPAC name of CID 90071398 (CID 90071398) is not available.
What is the SMILES notation for CID 90071398?
The canonical SMILES for CID 90071398 is O[B]/C=C/CCl.
What is the InChIKey of CID 90071398?
The InChIKey is JXIBAXISESQQQN-OWOJBTEDSA-N. The full InChI is InChI=1S/C3H5BClO/c5-3-1-2-4-6/h1-2,6H,3H2/b2-1+.
What are the key properties of CID 90071398?
CID 90071398 has a molecular weight of 103.34 g/mol, XLogP of 0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90071398 is sourced from PubChem (CID 90071398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).