methyl 3,5-dioxo-2,4,6,7-tetrahydro-1H-indene-2-carboxylate

C11H12O4 — CID 610343

IUPACmethyl 3,5-dioxo-2,4,6,7-tetrahydro-1H-indene-2-carboxylate
SMILESCOC(=O)C1CC2=C(CC(=O)CC2)C1=O
InChIInChI=1S/C11H12O4/c1-15-11(14)9-4-6-2-3-7(12)5-8(6)10(9)13/h9H,2-5H2,1H3
InChIKeyZRSYUMTYWTZCHA-UHFFFAOYSA-N
MW208.21 g/mol
LogP0.80
Rot. Bonds1

About methyl 3,5-dioxo-2,4,6,7-tetrahydro-1H-indene-2-carboxylate

methyl 3,5-dioxo-2,4,6,7-tetrahydro-1H-indene-2-carboxylate (PubChem CID 610343) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is methyl 3,5-dioxo-2,4,6,7-tetrahydro-1H-indene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,5-dioxo-2,4,6,7-tetrahydro-1H-indene-2-carboxylate
PubChem CID610343
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Namemethyl 3,5-dioxo-2,4,6,7-tetrahydro-1H-indene-2-carboxylate
SMILESCOC(=O)C1CC2=C(CC(=O)CC2)C1=O
InChIInChI=1S/C11H12O4/c1-15-11(14)9-4-6-2-3-7(12)5-8(6)10(9)13/h9H,2-5H2,1H3
InChIKeyZRSYUMTYWTZCHA-UHFFFAOYSA-N
XLogP0.80
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3,5-dioxo-2,4,6,7-tetrahydro-1H-indene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7,7-Dimethyl-1,4-dioxo-2,3,4,5,6,7-hexahydro-1H-indene-2-carboxylic acid methyl ester
CID 616817
3-Cyclopentene-1-carboxylic acid, 4-methyl-2-oxo-3-pentyl-, methyl ester
CID 106876
methyl (4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylate
CID 134970213
3-Cyclopentene-1-carboxylic acid, 4-methyl-2-oxo-3-pentyl-, ethyl ester
CID 111371
Methyl 2-(2-oxo-3,4-dipropylcyclopent-3-en-1-yl)acetate
CID 101417802
methyl (4R,5R,6S)-4,5,6-trimethyl-3-oxo-2,3,4,5,6,7-hexahydro-1H-indene-4-carboxylate
CID 164889856
(7,7-Dimethyl-1-oxo-2,3,4,5,6,7-hexahydro-1H-inden-2-yl)acetic acid, methyl ester
CID 595966
(7,7-Dimethyl-1-oxo-2,3,4,5,6,7-hexahydro-1H-inden-2-yl)acetic acid, ethyl ester
CID 595967
Dimethyl trans-2,3,4,5,6,7-hexahydroinden-1(H)-one-5,6-dicarboxylate
CID 13761178
Dimethyl cis-2,3,4,5,6,7-hexahydroinden-1(H)-one-5,6-dicarboxylate
CID 101607884
Methyl 2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate
CID 12824058
Methyl 4-methyl-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoate
CID 21538220

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dioxo-2,4,6,7-tetrahydro-1H-indene-2-carboxylate?
The IUPAC name of methyl 3,5-dioxo-2,4,6,7-tetrahydro-1H-indene-2-carboxylate (CID 610343) is methyl 3,5-dioxo-2,4,6,7-tetrahydro-1H-indene-2-carboxylate.
What is the SMILES notation for methyl 3,5-dioxo-2,4,6,7-tetrahydro-1H-indene-2-carboxylate?
The canonical SMILES for methyl 3,5-dioxo-2,4,6,7-tetrahydro-1H-indene-2-carboxylate is COC(=O)C1CC2=C(CC(=O)CC2)C1=O.
What is the InChIKey of methyl 3,5-dioxo-2,4,6,7-tetrahydro-1H-indene-2-carboxylate?
The InChIKey is ZRSYUMTYWTZCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-15-11(14)9-4-6-2-3-7(12)5-8(6)10(9)13/h9H,2-5H2,1H3.
What are the key properties of methyl 3,5-dioxo-2,4,6,7-tetrahydro-1H-indene-2-carboxylate?
methyl 3,5-dioxo-2,4,6,7-tetrahydro-1H-indene-2-carboxylate has a molecular weight of 208.21 g/mol, XLogP of 0.80, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dioxo-2,4,6,7-tetrahydro-1H-indene-2-carboxylate is sourced from PubChem (CID 610343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).