methyl 2-(difluoromethyl)-3-oxo-1H-indene-2-carboxylate

C12H10F2O3 — CID 132933486

IUPACmethyl 2-(difluoromethyl)-3-oxo-1H-indene-2-carboxylate
SMILESCOC(=O)C1(C(F)F)Cc2ccccc2C1=O
InChIInChI=1S/C12H10F2O3/c1-17-11(16)12(10(13)14)6-7-4-2-3-5-8(7)9(12)15/h2-5,10H,6H2,1H3
InChIKeyJXJQORLQEHVRLE-UHFFFAOYSA-N
MW240.21 g/mol
LogP1.85
Rot. Bonds2

About methyl 2-(difluoromethyl)-3-oxo-1H-indene-2-carboxylate

methyl 2-(difluoromethyl)-3-oxo-1H-indene-2-carboxylate (PubChem CID 132933486) has the molecular formula C12H10F2O3 and a molecular weight of 240.21 g/mol. Its IUPAC name is methyl 2-(difluoromethyl)-3-oxo-1H-indene-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-(difluoromethyl)-3-oxo-1H-indene-2-carboxylate
PubChem CID132933486
Molecular FormulaC12H10F2O3
Molecular Weight240.21 g/mol
Exact Mass240.06
IUPAC Namemethyl 2-(difluoromethyl)-3-oxo-1H-indene-2-carboxylate
SMILESCOC(=O)C1(C(F)F)Cc2ccccc2C1=O
InChIInChI=1S/C12H10F2O3/c1-17-11(16)12(10(13)14)6-7-4-2-3-5-8(7)9(12)15/h2-5,10H,6H2,1H3
InChIKeyJXJQORLQEHVRLE-UHFFFAOYSA-N
XLogP1.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2H-Indene-2,2-dicarboxylic acid, 5-acetyl-1,3-dihydro-, diethyl ester
CID 10494715
Ethyl 2,2-difluoro-3-oxo-3-phenylpropanoate
CID 4164642
Methyl 2-oxo-1-indanecarboxylate
CID 10888732
ethyl 1-oxo-2,3-dihydro-1H-indene-2-carboxylate
CID 10910629
methyl (1,3-dioxo-2-phenyl-2,3-dihydro-1H-inden-2-yl)acetate
CID 754873
Ethyl 2,3-dihydro-1-oxo-1H-indene-4-propanoate
CID 3241710
1H-Indene-2-carboxylic acid, 2,3-dihydro-1-oxo-6-methyl-, methyl ester
CID 382672
Ethyl 1,3-dioxo-2,3-dihydro-1H-indene-2-carboxylate
CID 589648
Methyl 3-(2-methylphenyl)-3-oxopropanoate
CID 2760278
Ethyl 3-oxo-3-phenyl-2-(trifluoromethyl)propanoate
CID 15001700
Methyl 3-oxo-3-[3-(trifluoromethyl)phenyl]propanoate
CID 735880
Methyl 4-(trifluoromethyl)benzoylacetate
CID 735882

Frequently Asked Questions

What is the IUPAC name of methyl 2-(difluoromethyl)-3-oxo-1H-indene-2-carboxylate?
The IUPAC name of methyl 2-(difluoromethyl)-3-oxo-1H-indene-2-carboxylate (CID 132933486) is methyl 2-(difluoromethyl)-3-oxo-1H-indene-2-carboxylate.
What is the SMILES notation for methyl 2-(difluoromethyl)-3-oxo-1H-indene-2-carboxylate?
The canonical SMILES for methyl 2-(difluoromethyl)-3-oxo-1H-indene-2-carboxylate is COC(=O)C1(C(F)F)Cc2ccccc2C1=O.
What is the InChIKey of methyl 2-(difluoromethyl)-3-oxo-1H-indene-2-carboxylate?
The InChIKey is JXJQORLQEHVRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2O3/c1-17-11(16)12(10(13)14)6-7-4-2-3-5-8(7)9(12)15/h2-5,10H,6H2,1H3.
What are the key properties of methyl 2-(difluoromethyl)-3-oxo-1H-indene-2-carboxylate?
methyl 2-(difluoromethyl)-3-oxo-1H-indene-2-carboxylate has a molecular weight of 240.21 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(difluoromethyl)-3-oxo-1H-indene-2-carboxylate is sourced from PubChem (CID 132933486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).