methyl 2-methoxy-3-oxo-1H-indene-2-carboxylate

C12H12O4 — CID 102173835

IUPACmethyl 2-methoxy-3-oxo-1H-indene-2-carboxylate
SMILESCOC(=O)C1(OC)Cc2ccccc2C1=O
InChIInChI=1S/C12H12O4/c1-15-11(14)12(16-2)7-8-5-3-4-6-9(8)10(12)13/h3-6H,7H2,1-2H3
InChIKeyRNYWOJSTDBJPCY-UHFFFAOYSA-N
MW220.22 g/mol
LogP0.98
Rot. Bonds2

About methyl 2-methoxy-3-oxo-1H-indene-2-carboxylate

methyl 2-methoxy-3-oxo-1H-indene-2-carboxylate (PubChem CID 102173835) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is methyl 2-methoxy-3-oxo-1H-indene-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-methoxy-3-oxo-1H-indene-2-carboxylate
PubChem CID102173835
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Namemethyl 2-methoxy-3-oxo-1H-indene-2-carboxylate
SMILESCOC(=O)C1(OC)Cc2ccccc2C1=O
InChIInChI=1S/C12H12O4/c1-15-11(14)12(16-2)7-8-5-3-4-6-9(8)10(12)13/h3-6H,7H2,1-2H3
InChIKeyRNYWOJSTDBJPCY-UHFFFAOYSA-N
XLogP0.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 50.98
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

methyl 3-oxo-2-propan-2-yl-1H-indene-2-carboxylate
CID 13461881
methyl 2-bromo-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 101369377
methyl 3-oxo-2-(2-oxopropyl)-1H-indene-2-carboxylate
CID 134850202
methyl (3S)-3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 907846
methyl (2S)-2-[(3S)-2,5-dioxopyrrolidin-3-yl]-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 102195550
tert-butyl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate
CID 15965724
methyl 3-oxo-2-[6-(pentafluoro-λ6-sulfanyl)-3-pyridinyl]-1H-indene-2-carboxylate
CID 132570165
2-methyl-2-nitroso-3H-inden-1-one
CID 86209895
methyl (2S)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-3-oxo-1H-indene-2-carboxylate
CID 134973026
2-(difluoromethyl)-3-oxo-N-propan-2-yl-1H-indene-2-carboxamide
CID 162416140
methyl (2S)-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-oxo-1H-indene-2-carboxylate
CID 102392774
methyl (2S)-2-[(1R)-1-(4-methylphenyl)-2-nitroethyl]-3-oxo-1H-indene-2-carboxylate
CID 102391570

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-3-oxo-1H-indene-2-carboxylate?
The IUPAC name of methyl 2-methoxy-3-oxo-1H-indene-2-carboxylate (CID 102173835) is methyl 2-methoxy-3-oxo-1H-indene-2-carboxylate.
What is the SMILES notation for methyl 2-methoxy-3-oxo-1H-indene-2-carboxylate?
The canonical SMILES for methyl 2-methoxy-3-oxo-1H-indene-2-carboxylate is COC(=O)C1(OC)Cc2ccccc2C1=O.
What is the InChIKey of methyl 2-methoxy-3-oxo-1H-indene-2-carboxylate?
The InChIKey is RNYWOJSTDBJPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c1-15-11(14)12(16-2)7-8-5-3-4-6-9(8)10(12)13/h3-6H,7H2,1-2H3.
What are the key properties of methyl 2-methoxy-3-oxo-1H-indene-2-carboxylate?
methyl 2-methoxy-3-oxo-1H-indene-2-carboxylate has a molecular weight of 220.22 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-3-oxo-1H-indene-2-carboxylate is sourced from PubChem (CID 102173835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).