methyl 5-methoxy-3-oxo-1,2-dihydroindene-2-carboxylate

C12H12O4 — CID 16639026

IUPACmethyl 5-methoxy-3-oxo-1,2-dihydroindene-2-carboxylate
SMILESCOC(=O)C1Cc2ccc(OC)cc2C1=O
InChIInChI=1S/C12H12O4/c1-15-8-4-3-7-5-10(12(14)16-2)11(13)9(7)6-8/h3-4,6,10H,5H2,1-2H3
InChIKeyWRMZEXPQHVTWJA-UHFFFAOYSA-N
MW220.22 g/mol
LogP1.22
Rot. Bonds2

About methyl 5-methoxy-3-oxo-1,2-dihydroindene-2-carboxylate

methyl 5-methoxy-3-oxo-1,2-dihydroindene-2-carboxylate (PubChem CID 16639026) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is methyl 5-methoxy-3-oxo-1,2-dihydroindene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-methoxy-3-oxo-1,2-dihydroindene-2-carboxylate
PubChem CID16639026
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Namemethyl 5-methoxy-3-oxo-1,2-dihydroindene-2-carboxylate
SMILESCOC(=O)C1Cc2ccc(OC)cc2C1=O
InChIInChI=1S/C12H12O4/c1-15-8-4-3-7-5-10(12(14)16-2)11(13)9(7)6-8/h3-4,6,10H,5H2,1-2H3
InChIKeyWRMZEXPQHVTWJA-UHFFFAOYSA-N
XLogP1.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methoxy-3-oxo-1,2-dihydroindene-2-carboxylate?
The IUPAC name of methyl 5-methoxy-3-oxo-1,2-dihydroindene-2-carboxylate (CID 16639026) is methyl 5-methoxy-3-oxo-1,2-dihydroindene-2-carboxylate.
What is the SMILES notation for methyl 5-methoxy-3-oxo-1,2-dihydroindene-2-carboxylate?
The canonical SMILES for methyl 5-methoxy-3-oxo-1,2-dihydroindene-2-carboxylate is COC(=O)C1Cc2ccc(OC)cc2C1=O.
What is the InChIKey of methyl 5-methoxy-3-oxo-1,2-dihydroindene-2-carboxylate?
The InChIKey is WRMZEXPQHVTWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c1-15-8-4-3-7-5-10(12(14)16-2)11(13)9(7)6-8/h3-4,6,10H,5H2,1-2H3.
What are the key properties of methyl 5-methoxy-3-oxo-1,2-dihydroindene-2-carboxylate?
methyl 5-methoxy-3-oxo-1,2-dihydroindene-2-carboxylate has a molecular weight of 220.22 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methoxy-3-oxo-1,2-dihydroindene-2-carboxylate is sourced from PubChem (CID 16639026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).