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

C12H12O3 — CID 121009125

IUPACmethyl 7-methyl-3-oxo-1,2-dihydroindene-1-carboxylate
SMILESCOC(=O)C1CC(=O)c2cccc(C)c21
InChIInChI=1S/C12H12O3/c1-7-4-3-5-8-10(13)6-9(11(7)8)12(14)15-2/h3-5,9H,6H2,1-2H3
InChIKeyKDAOUXOIXXBKHN-UHFFFAOYSA-N
MW204.22 g/mol
LogP1.84
Rot. Bonds1

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

methyl 7-methyl-3-oxo-1,2-dihydroindene-1-carboxylate (PubChem CID 121009125) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is methyl 7-methyl-3-oxo-1,2-dihydroindene-1-carboxylate.

Molecular Properties

Compound Namemethyl 7-methyl-3-oxo-1,2-dihydroindene-1-carboxylate
PubChem CID121009125
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Namemethyl 7-methyl-3-oxo-1,2-dihydroindene-1-carboxylate
SMILESCOC(=O)C1CC(=O)c2cccc(C)c21
InChIInChI=1S/C12H12O3/c1-7-4-3-5-8-10(13)6-9(11(7)8)12(14)15-2/h3-5,9H,6H2,1-2H3
InChIKeyKDAOUXOIXXBKHN-UHFFFAOYSA-N
XLogP1.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 7-methyl-3-oxo-1,2-dihydroindene-1-carboxylate?
The IUPAC name of methyl 7-methyl-3-oxo-1,2-dihydroindene-1-carboxylate (CID 121009125) is methyl 7-methyl-3-oxo-1,2-dihydroindene-1-carboxylate.
What is the SMILES notation for methyl 7-methyl-3-oxo-1,2-dihydroindene-1-carboxylate?
The canonical SMILES for methyl 7-methyl-3-oxo-1,2-dihydroindene-1-carboxylate is COC(=O)C1CC(=O)c2cccc(C)c21.
What is the InChIKey of methyl 7-methyl-3-oxo-1,2-dihydroindene-1-carboxylate?
The InChIKey is KDAOUXOIXXBKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-7-4-3-5-8-10(13)6-9(11(7)8)12(14)15-2/h3-5,9H,6H2,1-2H3.
What are the key properties of methyl 7-methyl-3-oxo-1,2-dihydroindene-1-carboxylate?
methyl 7-methyl-3-oxo-1,2-dihydroindene-1-carboxylate has a molecular weight of 204.22 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-methyl-3-oxo-1,2-dihydroindene-1-carboxylate is sourced from PubChem (CID 121009125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).