CID 57023561

C2H2B2O2 — CID 57023561

IUPAC—
SMILES[B]CC(=O)O[B]
InChIInChI=1S/C2H2B2O2/c3-1-2(5)6-4/h1H2
InChIKeyRJKCTLXXYHGAOT-UHFFFAOYSA-N
MW79.66 g/mol
LogP-0.80
Rot. Bonds1

About CID 57023561

CID 57023561 (PubChem CID 57023561) has the molecular formula C2H2B2O2 and a molecular weight of 79.66 g/mol.

Molecular Properties

Compound NameCID 57023561
PubChem CID57023561
Molecular FormulaC2H2B2O2
Molecular Weight79.66 g/mol
Exact Mass80.02
IUPAC Name—
SMILES[B]CC(=O)O[B]
InChIInChI=1S/C2H2B2O2/c3-1-2(5)6-4/h1H2
InChIKeyRJKCTLXXYHGAOT-UHFFFAOYSA-N
XLogP-0.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50079.66
LogP ≤ 5-0.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 57023561?
The IUPAC name of CID 57023561 (CID 57023561) is not available.
What is the SMILES notation for CID 57023561?
The canonical SMILES for CID 57023561 is [B]CC(=O)O[B].
What is the InChIKey of CID 57023561?
The InChIKey is RJKCTLXXYHGAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H2B2O2/c3-1-2(5)6-4/h1H2.
What are the key properties of CID 57023561?
CID 57023561 has a molecular weight of 79.66 g/mol, XLogP of -0.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57023561 is sourced from PubChem (CID 57023561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).