(2,5-dioxo-7-bicyclo[4.2.0]octa-1(6),3-dienyl) acetate

C10H8O4 — CID 71342936

IUPAC(2,5-dioxo-7-bicyclo[4.2.0]octa-1(6),3-dienyl) acetate
SMILESCC(=O)OC1CC2=C1C(=O)C=CC2=O
InChIInChI=1S/C10H8O4/c1-5(11)14-9-4-6-7(12)2-3-8(13)10(6)9/h2-3,9H,4H2,1H3
InChIKeyJNVXKWNSJBPZTQ-UHFFFAOYSA-N
MW192.17 g/mol
LogP0.33
Rot. Bonds1

About (2,5-dioxo-7-bicyclo[4.2.0]octa-1(6),3-dienyl) acetate

(2,5-dioxo-7-bicyclo[4.2.0]octa-1(6),3-dienyl) acetate (PubChem CID 71342936) has the molecular formula C10H8O4 and a molecular weight of 192.17 g/mol. Its IUPAC name is (2,5-dioxo-7-bicyclo[4.2.0]octa-1(6),3-dienyl) acetate.

Molecular Properties

Compound Name(2,5-dioxo-7-bicyclo[4.2.0]octa-1(6),3-dienyl) acetate
PubChem CID71342936
Molecular FormulaC10H8O4
Molecular Weight192.17 g/mol
Exact Mass192.04
IUPAC Name(2,5-dioxo-7-bicyclo[4.2.0]octa-1(6),3-dienyl) acetate
SMILESCC(=O)OC1CC2=C1C(=O)C=CC2=O
InChIInChI=1S/C10H8O4/c1-5(11)14-9-4-6-7(12)2-3-8(13)10(6)9/h2-3,9H,4H2,1H3
InChIKeyJNVXKWNSJBPZTQ-UHFFFAOYSA-N
XLogP0.33
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxo-7-bicyclo[4.2.0]octa-1(6),3-dienyl) acetate?
The IUPAC name of (2,5-dioxo-7-bicyclo[4.2.0]octa-1(6),3-dienyl) acetate (CID 71342936) is (2,5-dioxo-7-bicyclo[4.2.0]octa-1(6),3-dienyl) acetate.
What is the SMILES notation for (2,5-dioxo-7-bicyclo[4.2.0]octa-1(6),3-dienyl) acetate?
The canonical SMILES for (2,5-dioxo-7-bicyclo[4.2.0]octa-1(6),3-dienyl) acetate is CC(=O)OC1CC2=C1C(=O)C=CC2=O.
What is the InChIKey of (2,5-dioxo-7-bicyclo[4.2.0]octa-1(6),3-dienyl) acetate?
The InChIKey is JNVXKWNSJBPZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O4/c1-5(11)14-9-4-6-7(12)2-3-8(13)10(6)9/h2-3,9H,4H2,1H3.
What are the key properties of (2,5-dioxo-7-bicyclo[4.2.0]octa-1(6),3-dienyl) acetate?
(2,5-dioxo-7-bicyclo[4.2.0]octa-1(6),3-dienyl) acetate has a molecular weight of 192.17 g/mol, XLogP of 0.33, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxo-7-bicyclo[4.2.0]octa-1(6),3-dienyl) acetate is sourced from PubChem (CID 71342936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).