bicyclo[1.1.0]butane-2,4-dione

C4H2O2 — CID 86144370

IUPACbicyclo[1.1.0]butane-2,4-dione
SMILESO=C1C2C(=O)C12
InChIInChI=1S/C4H2O2/c5-3-1-2(3)4(1)6/h1-2H
InChIKeyCQMRRHGHCNMNGP-UHFFFAOYSA-N
MW82.06 g/mol
LogP-0.62
Rot. Bonds

About bicyclo[1.1.0]butane-2,4-dione

bicyclo[1.1.0]butane-2,4-dione (PubChem CID 86144370) has the molecular formula C4H2O2 and a molecular weight of 82.06 g/mol. Its IUPAC name is bicyclo[1.1.0]butane-2,4-dione.

Molecular Properties

Compound Namebicyclo[1.1.0]butane-2,4-dione
PubChem CID86144370
Molecular FormulaC4H2O2
Molecular Weight82.06 g/mol
Exact Mass82.01
IUPAC Namebicyclo[1.1.0]butane-2,4-dione
SMILESO=C1C2C(=O)C12
InChIInChI=1S/C4H2O2/c5-3-1-2(3)4(1)6/h1-2H
InChIKeyCQMRRHGHCNMNGP-UHFFFAOYSA-N
XLogP-0.62
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50082.06
LogP ≤ 5-0.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bicyclo[1.1.0]butane-2,4-dione?
The IUPAC name of bicyclo[1.1.0]butane-2,4-dione (CID 86144370) is bicyclo[1.1.0]butane-2,4-dione.
What is the SMILES notation for bicyclo[1.1.0]butane-2,4-dione?
The canonical SMILES for bicyclo[1.1.0]butane-2,4-dione is O=C1C2C(=O)C12.
What is the InChIKey of bicyclo[1.1.0]butane-2,4-dione?
The InChIKey is CQMRRHGHCNMNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2O2/c5-3-1-2(3)4(1)6/h1-2H.
What are the key properties of bicyclo[1.1.0]butane-2,4-dione?
bicyclo[1.1.0]butane-2,4-dione has a molecular weight of 82.06 g/mol, XLogP of -0.62, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[1.1.0]butane-2,4-dione is sourced from PubChem (CID 86144370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).