CID 87073401

C3H4BaO4 — CID 87073401

IUPAC—
SMILESO=C(O)CC(=O)O.[Ba]
InChIInChI=1S/C3H4O4.Ba/c4-2(5)1-3(6)7;/h1H2,(H,4,5)(H,6,7);
InChIKeyZTSZCJNXAJUPBP-UHFFFAOYSA-N
MW241.39 g/mol
LogP-0.84
Rot. Bonds2

About CID 87073401

CID 87073401 (PubChem CID 87073401) has the molecular formula C3H4BaO4 and a molecular weight of 241.39 g/mol.

Molecular Properties

Compound NameCID 87073401
PubChem CID87073401
Molecular FormulaC3H4BaO4
Molecular Weight241.39 g/mol
Exact Mass241.92
IUPAC Name—
SMILESO=C(O)CC(=O)O.[Ba]
InChIInChI=1S/C3H4O4.Ba/c4-2(5)1-3(6)7;/h1H2,(H,4,5)(H,6,7);
InChIKeyZTSZCJNXAJUPBP-UHFFFAOYSA-N
XLogP-0.84
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.39
LogP ≤ 5-0.84
H-Bond Donors ≤ 52
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 CID 87073401?
The IUPAC name of CID 87073401 (CID 87073401) is not available.
What is the SMILES notation for CID 87073401?
The canonical SMILES for CID 87073401 is O=C(O)CC(=O)O.[Ba].
What is the InChIKey of CID 87073401?
The InChIKey is ZTSZCJNXAJUPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O4.Ba/c4-2(5)1-3(6)7;/h1H2,(H,4,5)(H,6,7);.
What are the key properties of CID 87073401?
CID 87073401 has a molecular weight of 241.39 g/mol, XLogP of -0.84, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87073401 is sourced from PubChem (CID 87073401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).