(5,6-dioxo-2-bicyclo[2.2.1]heptanyl) acetate

C9H10O4 — CID 68625947

IUPAC(5,6-dioxo-2-bicyclo[2.2.1]heptanyl) acetate
SMILESCC(=O)OC1CC2CC1C(=O)C2=O
InChIInChI=1S/C9H10O4/c1-4(10)13-7-3-5-2-6(7)9(12)8(5)11/h5-7H,2-3H2,1H3
InChIKeyJMULAZWICUTIIB-UHFFFAOYSA-N
MW182.17 g/mol
LogP0.10
Rot. Bonds1

About (5,6-dioxo-2-bicyclo[2.2.1]heptanyl) acetate

(5,6-dioxo-2-bicyclo[2.2.1]heptanyl) acetate (PubChem CID 68625947) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is (5,6-dioxo-2-bicyclo[2.2.1]heptanyl) acetate.

Molecular Properties

Compound Name(5,6-dioxo-2-bicyclo[2.2.1]heptanyl) acetate
PubChem CID68625947
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name(5,6-dioxo-2-bicyclo[2.2.1]heptanyl) acetate
SMILESCC(=O)OC1CC2CC1C(=O)C2=O
InChIInChI=1S/C9H10O4/c1-4(10)13-7-3-5-2-6(7)9(12)8(5)11/h5-7H,2-3H2,1H3
InChIKeyJMULAZWICUTIIB-UHFFFAOYSA-N
XLogP0.10
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5,6-dioxo-2-bicyclo[2.2.1]heptanyl) acetate?
The IUPAC name of (5,6-dioxo-2-bicyclo[2.2.1]heptanyl) acetate (CID 68625947) is (5,6-dioxo-2-bicyclo[2.2.1]heptanyl) acetate.
What is the SMILES notation for (5,6-dioxo-2-bicyclo[2.2.1]heptanyl) acetate?
The canonical SMILES for (5,6-dioxo-2-bicyclo[2.2.1]heptanyl) acetate is CC(=O)OC1CC2CC1C(=O)C2=O.
What is the InChIKey of (5,6-dioxo-2-bicyclo[2.2.1]heptanyl) acetate?
The InChIKey is JMULAZWICUTIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c1-4(10)13-7-3-5-2-6(7)9(12)8(5)11/h5-7H,2-3H2,1H3.
What are the key properties of (5,6-dioxo-2-bicyclo[2.2.1]heptanyl) acetate?
(5,6-dioxo-2-bicyclo[2.2.1]heptanyl) acetate has a molecular weight of 182.17 g/mol, XLogP of 0.10, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-dioxo-2-bicyclo[2.2.1]heptanyl) acetate is sourced from PubChem (CID 68625947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).