[(2Z)-2-(3-oxo-1H-inden-2-ylidene)ethyl] acetate

C13H12O3 — CID 14643774

IUPAC[(2Z)-2-(3-oxo-1H-inden-2-ylidene)ethyl] acetate
SMILESCC(=O)OC/C=C1/Cc2ccccc2C1=O
InChIInChI=1S/C13H12O3/c1-9(14)16-7-6-11-8-10-4-2-3-5-12(10)13(11)15/h2-6H,7-8H2,1H3/b11-6-
InChIKeyIAGLBTKDHQNELA-WDZFZDKYSA-N
MW216.24 g/mol
LogP1.91
Rot. Bonds2

About [(2Z)-2-(3-oxo-1H-inden-2-ylidene)ethyl] acetate

[(2Z)-2-(3-oxo-1H-inden-2-ylidene)ethyl] acetate (PubChem CID 14643774) has the molecular formula C13H12O3 and a molecular weight of 216.24 g/mol. Its IUPAC name is [(2Z)-2-(3-oxo-1H-inden-2-ylidene)ethyl] acetate.

Molecular Properties

Compound Name[(2Z)-2-(3-oxo-1H-inden-2-ylidene)ethyl] acetate
PubChem CID14643774
Molecular FormulaC13H12O3
Molecular Weight216.24 g/mol
Exact Mass216.08
IUPAC Name[(2Z)-2-(3-oxo-1H-inden-2-ylidene)ethyl] acetate
SMILESCC(=O)OC/C=C1/Cc2ccccc2C1=O
InChIInChI=1S/C13H12O3/c1-9(14)16-7-6-11-8-10-4-2-3-5-12(10)13(11)15/h2-6H,7-8H2,1H3/b11-6-
InChIKeyIAGLBTKDHQNELA-WDZFZDKYSA-N
XLogP1.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-(3-oxo-1H-inden-2-ylidene)ethyl] acetate?
The IUPAC name of [(2Z)-2-(3-oxo-1H-inden-2-ylidene)ethyl] acetate (CID 14643774) is [(2Z)-2-(3-oxo-1H-inden-2-ylidene)ethyl] acetate.
What is the SMILES notation for [(2Z)-2-(3-oxo-1H-inden-2-ylidene)ethyl] acetate?
The canonical SMILES for [(2Z)-2-(3-oxo-1H-inden-2-ylidene)ethyl] acetate is CC(=O)OC/C=C1/Cc2ccccc2C1=O.
What is the InChIKey of [(2Z)-2-(3-oxo-1H-inden-2-ylidene)ethyl] acetate?
The InChIKey is IAGLBTKDHQNELA-WDZFZDKYSA-N. The full InChI is InChI=1S/C13H12O3/c1-9(14)16-7-6-11-8-10-4-2-3-5-12(10)13(11)15/h2-6H,7-8H2,1H3/b11-6-.
What are the key properties of [(2Z)-2-(3-oxo-1H-inden-2-ylidene)ethyl] acetate?
[(2Z)-2-(3-oxo-1H-inden-2-ylidene)ethyl] acetate has a molecular weight of 216.24 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-(3-oxo-1H-inden-2-ylidene)ethyl] acetate is sourced from PubChem (CID 14643774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).