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

C14H14O4 — CID 134850202

IUPACmethyl 3-oxo-2-(2-oxopropyl)-1H-indene-2-carboxylate
SMILESCOC(=O)C1(CC(C)=O)Cc2ccccc2C1=O
InChIInChI=1S/C14H14O4/c1-9(15)7-14(13(17)18-2)8-10-5-3-4-6-11(10)12(14)16/h3-6H,7-8H2,1-2H3
InChIKeyAZUDFOFBTDQIGJ-UHFFFAOYSA-N
MW246.26 g/mol
LogP1.56
Rot. Bonds3

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

methyl 3-oxo-2-(2-oxopropyl)-1H-indene-2-carboxylate (PubChem CID 134850202) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is methyl 3-oxo-2-(2-oxopropyl)-1H-indene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxo-2-(2-oxopropyl)-1H-indene-2-carboxylate
PubChem CID134850202
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Namemethyl 3-oxo-2-(2-oxopropyl)-1H-indene-2-carboxylate
SMILESCOC(=O)C1(CC(C)=O)Cc2ccccc2C1=O
InChIInChI=1S/C14H14O4/c1-9(15)7-14(13(17)18-2)8-10-5-3-4-6-11(10)12(14)16/h3-6H,7-8H2,1-2H3
InChIKeyAZUDFOFBTDQIGJ-UHFFFAOYSA-N
XLogP1.56
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.56
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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Related Compounds

tert-butyl 3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate
CID 69428584
methyl 2-methoxy-3-oxo-1H-indene-2-carboxylate
CID 102173835
ethyl (2R)-3-oxo-2-phenacyl-1H-indene-2-carboxylate
CID 135016562
methyl 2-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-oxo-1H-indene-2-carboxylate
CID 24894847
methyl (2S)-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-oxo-1H-indene-2-carboxylate
CID 102392774
methyl 3-oxo-2-propan-2-yl-1H-indene-2-carboxylate
CID 13461881
tert-butyl (2R)-2-[(E)-5-methoxy-5-oxopent-2-enyl]-3-oxo-1H-indene-2-carboxylate
CID 102078612
methyl (3S)-3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 907846
methyl 2-[(Z)-3-(4-fluorophenyl)prop-2-enyl]-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 177400727
2-(hydroxymethyl)-3-oxo-N-propan-2-yl-1H-indene-2-carboxamide
CID 156783192
methyl 2-bromo-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 101369377
2-(4-methoxycarbonyl-2-methyl-1,5-dioxo-3H-2-benzazepin-4-yl)acetic acid
CID 139822102

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-2-(2-oxopropyl)-1H-indene-2-carboxylate?
The IUPAC name of methyl 3-oxo-2-(2-oxopropyl)-1H-indene-2-carboxylate (CID 134850202) is methyl 3-oxo-2-(2-oxopropyl)-1H-indene-2-carboxylate.
What is the SMILES notation for methyl 3-oxo-2-(2-oxopropyl)-1H-indene-2-carboxylate?
The canonical SMILES for methyl 3-oxo-2-(2-oxopropyl)-1H-indene-2-carboxylate is COC(=O)C1(CC(C)=O)Cc2ccccc2C1=O.
What is the InChIKey of methyl 3-oxo-2-(2-oxopropyl)-1H-indene-2-carboxylate?
The InChIKey is AZUDFOFBTDQIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c1-9(15)7-14(13(17)18-2)8-10-5-3-4-6-11(10)12(14)16/h3-6H,7-8H2,1-2H3.
What are the key properties of methyl 3-oxo-2-(2-oxopropyl)-1H-indene-2-carboxylate?
methyl 3-oxo-2-(2-oxopropyl)-1H-indene-2-carboxylate has a molecular weight of 246.26 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-2-(2-oxopropyl)-1H-indene-2-carboxylate is sourced from PubChem (CID 134850202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).