CID 54492639

C2H2BClO — CID 54492639

IUPAC—
SMILES[B]CC(=O)Cl
InChIInChI=1S/C2H2BClO/c3-1-2(4)5/h1H2
InChIKeyGNVYHSQJNWPWKU-UHFFFAOYSA-N
MW88.30 g/mol
LogP0.34
Rot. Bonds1

About CID 54492639

CID 54492639 (PubChem CID 54492639) has the molecular formula C2H2BClO and a molecular weight of 88.30 g/mol.

Molecular Properties

Compound NameCID 54492639
PubChem CID54492639
Molecular FormulaC2H2BClO
Molecular Weight88.30 g/mol
Exact Mass87.99
IUPAC Name—
SMILES[B]CC(=O)Cl
InChIInChI=1S/C2H2BClO/c3-1-2(4)5/h1H2
InChIKeyGNVYHSQJNWPWKU-UHFFFAOYSA-N
XLogP0.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50088.30
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_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 54492639?
The IUPAC name of CID 54492639 (CID 54492639) is not available.
What is the SMILES notation for CID 54492639?
The canonical SMILES for CID 54492639 is [B]CC(=O)Cl.
What is the InChIKey of CID 54492639?
The InChIKey is GNVYHSQJNWPWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H2BClO/c3-1-2(4)5/h1H2.
What are the key properties of CID 54492639?
CID 54492639 has a molecular weight of 88.30 g/mol, XLogP of 0.34, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 54492639 is sourced from PubChem (CID 54492639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).