ethyl 2-(1,3-dioxoinden-2-yl)acetate

C13H12O4 — CID 13130488

IUPACethyl 2-(1,3-dioxoinden-2-yl)acetate
SMILESCCOC(=O)CC1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H12O4/c1-2-17-11(14)7-10-12(15)8-5-3-4-6-9(8)13(10)16/h3-6,10H,2,7H2,1H3
InChIKeyINIMHSPCACQSAJ-UHFFFAOYSA-N
MW232.23 g/mol
LogP1.63
Rot. Bonds3

About ethyl 2-(1,3-dioxoinden-2-yl)acetate

ethyl 2-(1,3-dioxoinden-2-yl)acetate (PubChem CID 13130488) has the molecular formula C13H12O4 and a molecular weight of 232.23 g/mol. Its IUPAC name is ethyl 2-(1,3-dioxoinden-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(1,3-dioxoinden-2-yl)acetate
PubChem CID13130488
Molecular FormulaC13H12O4
Molecular Weight232.23 g/mol
Exact Mass232.07
IUPAC Nameethyl 2-(1,3-dioxoinden-2-yl)acetate
SMILESCCOC(=O)CC1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H12O4/c1-2-17-11(14)7-10-12(15)8-5-3-4-6-9(8)13(10)16/h3-6,10H,2,7H2,1H3
InChIKeyINIMHSPCACQSAJ-UHFFFAOYSA-N
XLogP1.63
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(2,3-diphenylcycloprop-2-en-1-yl)acetate
CID 134888250
2-(1,3-dioxoinden-2-yl)acetamide
CID 69094521
diethyl (6R,8S)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulene-6,8-dicarboxylate
CID 92522808
ethyl 2-(2-tert-butyl-3-oxo-1H-isoindol-1-yl)acetate
CID 132520671
ethyl 2-(2,3-dihydro-1H-inden-2-yl)acetate
CID 10104359
ethyl 2-[(9bS)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-1-yl]acetate
CID 15411735
ethyl 2-[(1R)-3-methyl-1H-isochromen-1-yl]acetate
CID 101496548
ethyl 2-(2-oxo-3,4-dihydro-1H-quinazolin-4-yl)acetate
CID 53474520
ethyl 2-methyl-1,4-dioxo-3H-isoquinoline-3-carboxylate
CID 16640024
ethyl 2-[(1R,2R)-2-phenylcyclopentyl]acetate
CID 141490917
ethyl 2-(2,3-dioxocyclopentyl)acetate
CID 91389872
ethyl 2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)acetate
CID 71344322

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-dioxoinden-2-yl)acetate?
The IUPAC name of ethyl 2-(1,3-dioxoinden-2-yl)acetate (CID 13130488) is ethyl 2-(1,3-dioxoinden-2-yl)acetate.
What is the SMILES notation for ethyl 2-(1,3-dioxoinden-2-yl)acetate?
The canonical SMILES for ethyl 2-(1,3-dioxoinden-2-yl)acetate is CCOC(=O)CC1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl 2-(1,3-dioxoinden-2-yl)acetate?
The InChIKey is INIMHSPCACQSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4/c1-2-17-11(14)7-10-12(15)8-5-3-4-6-9(8)13(10)16/h3-6,10H,2,7H2,1H3.
What are the key properties of ethyl 2-(1,3-dioxoinden-2-yl)acetate?
ethyl 2-(1,3-dioxoinden-2-yl)acetate has a molecular weight of 232.23 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-dioxoinden-2-yl)acetate is sourced from PubChem (CID 13130488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).