methyl 2,2-dimethyl-3-oxo-1H-indene-1-carboxylate

C13H14O3 — CID 56978620

IUPACmethyl 2,2-dimethyl-3-oxo-1H-indene-1-carboxylate
SMILESCOC(=O)C1c2ccccc2C(=O)C1(C)C
InChIInChI=1S/C13H14O3/c1-13(2)10(12(15)16-3)8-6-4-5-7-9(8)11(13)14/h4-7,10H,1-3H3
InChIKeyRPMBVQRHROMPEA-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.17
Rot. Bonds1

About methyl 2,2-dimethyl-3-oxo-1H-indene-1-carboxylate

methyl 2,2-dimethyl-3-oxo-1H-indene-1-carboxylate (PubChem CID 56978620) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-oxo-1H-indene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-oxo-1H-indene-1-carboxylate
PubChem CID56978620
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Namemethyl 2,2-dimethyl-3-oxo-1H-indene-1-carboxylate
SMILESCOC(=O)C1c2ccccc2C(=O)C1(C)C
InChIInChI=1S/C13H14O3/c1-13(2)10(12(15)16-3)8-6-4-5-7-9(8)11(13)14/h4-7,10H,1-3H3
InChIKeyRPMBVQRHROMPEA-UHFFFAOYSA-N
XLogP2.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-oxo-1H-indene-1-carboxylate?
The IUPAC name of methyl 2,2-dimethyl-3-oxo-1H-indene-1-carboxylate (CID 56978620) is methyl 2,2-dimethyl-3-oxo-1H-indene-1-carboxylate.
What is the SMILES notation for methyl 2,2-dimethyl-3-oxo-1H-indene-1-carboxylate?
The canonical SMILES for methyl 2,2-dimethyl-3-oxo-1H-indene-1-carboxylate is COC(=O)C1c2ccccc2C(=O)C1(C)C.
What is the InChIKey of methyl 2,2-dimethyl-3-oxo-1H-indene-1-carboxylate?
The InChIKey is RPMBVQRHROMPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-13(2)10(12(15)16-3)8-6-4-5-7-9(8)11(13)14/h4-7,10H,1-3H3.
What are the key properties of methyl 2,2-dimethyl-3-oxo-1H-indene-1-carboxylate?
methyl 2,2-dimethyl-3-oxo-1H-indene-1-carboxylate has a molecular weight of 218.25 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-oxo-1H-indene-1-carboxylate is sourced from PubChem (CID 56978620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).