methyl 4,7-dimethoxy-3-oxo-1,2-dihydroindene-2-carboxylate

C13H14O5 — CID 21191708

IUPACmethyl 4,7-dimethoxy-3-oxo-1,2-dihydroindene-2-carboxylate
SMILESCOC(=O)C1Cc2c(OC)ccc(OC)c2C1=O
InChIInChI=1S/C13H14O5/c1-16-9-4-5-10(17-2)11-7(9)6-8(12(11)14)13(15)18-3/h4-5,8H,6H2,1-3H3
InChIKeyBBANCZGRKOKMNF-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.23
Rot. Bonds3

About methyl 4,7-dimethoxy-3-oxo-1,2-dihydroindene-2-carboxylate

methyl 4,7-dimethoxy-3-oxo-1,2-dihydroindene-2-carboxylate (PubChem CID 21191708) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is methyl 4,7-dimethoxy-3-oxo-1,2-dihydroindene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4,7-dimethoxy-3-oxo-1,2-dihydroindene-2-carboxylate
PubChem CID21191708
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Namemethyl 4,7-dimethoxy-3-oxo-1,2-dihydroindene-2-carboxylate
SMILESCOC(=O)C1Cc2c(OC)ccc(OC)c2C1=O
InChIInChI=1S/C13H14O5/c1-16-9-4-5-10(17-2)11-7(9)6-8(12(11)14)13(15)18-3/h4-5,8H,6H2,1-3H3
InChIKeyBBANCZGRKOKMNF-UHFFFAOYSA-N
XLogP1.23
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4,7-dimethoxy-3-oxo-1,2-dihydroindene-2-carboxylate?
The IUPAC name of methyl 4,7-dimethoxy-3-oxo-1,2-dihydroindene-2-carboxylate (CID 21191708) is methyl 4,7-dimethoxy-3-oxo-1,2-dihydroindene-2-carboxylate.
What is the SMILES notation for methyl 4,7-dimethoxy-3-oxo-1,2-dihydroindene-2-carboxylate?
The canonical SMILES for methyl 4,7-dimethoxy-3-oxo-1,2-dihydroindene-2-carboxylate is COC(=O)C1Cc2c(OC)ccc(OC)c2C1=O.
What is the InChIKey of methyl 4,7-dimethoxy-3-oxo-1,2-dihydroindene-2-carboxylate?
The InChIKey is BBANCZGRKOKMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c1-16-9-4-5-10(17-2)11-7(9)6-8(12(11)14)13(15)18-3/h4-5,8H,6H2,1-3H3.
What are the key properties of methyl 4,7-dimethoxy-3-oxo-1,2-dihydroindene-2-carboxylate?
methyl 4,7-dimethoxy-3-oxo-1,2-dihydroindene-2-carboxylate has a molecular weight of 250.25 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,7-dimethoxy-3-oxo-1,2-dihydroindene-2-carboxylate is sourced from PubChem (CID 21191708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).