ethyl 1,3-dioxoindene-2-carboxylate

C12H10O4 — CID 589648

IUPACethyl 1,3-dioxoindene-2-carboxylate
SMILESCCOC(=O)C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H10O4/c1-2-16-12(15)9-10(13)7-5-3-4-6-8(7)11(9)14/h3-6,9H,2H2,1H3
InChIKeyPVCYZWDBTRWGCB-UHFFFAOYSA-N
MW218.21 g/mol
LogP1.24
Rot. Bonds2

About ethyl 1,3-dioxoindene-2-carboxylate

ethyl 1,3-dioxoindene-2-carboxylate (PubChem CID 589648) has the molecular formula C12H10O4 and a molecular weight of 218.21 g/mol. Its IUPAC name is ethyl 1,3-dioxoindene-2-carboxylate.

Molecular Properties

Compound Nameethyl 1,3-dioxoindene-2-carboxylate
PubChem CID589648
Molecular FormulaC12H10O4
Molecular Weight218.21 g/mol
Exact Mass218.06
IUPAC Nameethyl 1,3-dioxoindene-2-carboxylate
SMILESCCOC(=O)C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H10O4/c1-2-16-12(15)9-10(13)7-5-3-4-6-8(7)11(9)14/h3-6,9H,2H2,1H3
InChIKeyPVCYZWDBTRWGCB-UHFFFAOYSA-N
XLogP1.24
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.24
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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Frequently Asked Questions

What is the IUPAC name of ethyl 1,3-dioxoindene-2-carboxylate?
The IUPAC name of ethyl 1,3-dioxoindene-2-carboxylate (CID 589648) is ethyl 1,3-dioxoindene-2-carboxylate.
What is the SMILES notation for ethyl 1,3-dioxoindene-2-carboxylate?
The canonical SMILES for ethyl 1,3-dioxoindene-2-carboxylate is CCOC(=O)C1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl 1,3-dioxoindene-2-carboxylate?
The InChIKey is PVCYZWDBTRWGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4/c1-2-16-12(15)9-10(13)7-5-3-4-6-8(7)11(9)14/h3-6,9H,2H2,1H3.
What are the key properties of ethyl 1,3-dioxoindene-2-carboxylate?
ethyl 1,3-dioxoindene-2-carboxylate has a molecular weight of 218.21 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3-dioxoindene-2-carboxylate is sourced from PubChem (CID 589648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).