methyl 6-chloro-3-oxo-1,2-dihydroindene-2-carboxylate

C11H9ClO3 — CID 11042391

IUPACmethyl 6-chloro-3-oxo-1,2-dihydroindene-2-carboxylate
SMILESCOC(=O)C1Cc2cc(Cl)ccc2C1=O
InChIInChI=1S/C11H9ClO3/c1-15-11(14)9-5-6-4-7(12)2-3-8(6)10(9)13/h2-4,9H,5H2,1H3
InChIKeyBYUCBODSULLYIS-UHFFFAOYSA-N
MW224.64 g/mol
LogP1.87
Rot. Bonds1

About methyl 6-chloro-3-oxo-1,2-dihydroindene-2-carboxylate

methyl 6-chloro-3-oxo-1,2-dihydroindene-2-carboxylate (PubChem CID 11042391) has the molecular formula C11H9ClO3 and a molecular weight of 224.64 g/mol. Its IUPAC name is methyl 6-chloro-3-oxo-1,2-dihydroindene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-3-oxo-1,2-dihydroindene-2-carboxylate
PubChem CID11042391
Molecular FormulaC11H9ClO3
Molecular Weight224.64 g/mol
Exact Mass224.02
IUPAC Namemethyl 6-chloro-3-oxo-1,2-dihydroindene-2-carboxylate
SMILESCOC(=O)C1Cc2cc(Cl)ccc2C1=O
InChIInChI=1S/C11H9ClO3/c1-15-11(14)9-5-6-4-7(12)2-3-8(6)10(9)13/h2-4,9H,5H2,1H3
InChIKeyBYUCBODSULLYIS-UHFFFAOYSA-N
XLogP1.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.64
LogP ≤ 51.87
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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Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-3-oxo-1,2-dihydroindene-2-carboxylate?
The IUPAC name of methyl 6-chloro-3-oxo-1,2-dihydroindene-2-carboxylate (CID 11042391) is methyl 6-chloro-3-oxo-1,2-dihydroindene-2-carboxylate.
What is the SMILES notation for methyl 6-chloro-3-oxo-1,2-dihydroindene-2-carboxylate?
The canonical SMILES for methyl 6-chloro-3-oxo-1,2-dihydroindene-2-carboxylate is COC(=O)C1Cc2cc(Cl)ccc2C1=O.
What is the InChIKey of methyl 6-chloro-3-oxo-1,2-dihydroindene-2-carboxylate?
The InChIKey is BYUCBODSULLYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClO3/c1-15-11(14)9-5-6-4-7(12)2-3-8(6)10(9)13/h2-4,9H,5H2,1H3.
What are the key properties of methyl 6-chloro-3-oxo-1,2-dihydroindene-2-carboxylate?
methyl 6-chloro-3-oxo-1,2-dihydroindene-2-carboxylate has a molecular weight of 224.64 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-3-oxo-1,2-dihydroindene-2-carboxylate is sourced from PubChem (CID 11042391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).