methyl 5-chloro-3-oxo-1,2-dihydroindene-2-carboxylate

C11H9ClO3 — CID 82080676

IUPACmethyl 5-chloro-3-oxo-1,2-dihydroindene-2-carboxylate
SMILESCOC(=O)C1Cc2ccc(Cl)cc2C1=O
InChIInChI=1S/C11H9ClO3/c1-15-11(14)9-4-6-2-3-7(12)5-8(6)10(9)13/h2-3,5,9H,4H2,1H3
InChIKeyJYZNMHIAHJFYJP-UHFFFAOYSA-N
MW224.64 g/mol
LogP1.87
Rot. Bonds1

About methyl 5-chloro-3-oxo-1,2-dihydroindene-2-carboxylate

methyl 5-chloro-3-oxo-1,2-dihydroindene-2-carboxylate (PubChem CID 82080676) has the molecular formula C11H9ClO3 and a molecular weight of 224.64 g/mol. Its IUPAC name is methyl 5-chloro-3-oxo-1,2-dihydroindene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-3-oxo-1,2-dihydroindene-2-carboxylate
PubChem CID82080676
Molecular FormulaC11H9ClO3
Molecular Weight224.64 g/mol
Exact Mass224.02
IUPAC Namemethyl 5-chloro-3-oxo-1,2-dihydroindene-2-carboxylate
SMILESCOC(=O)C1Cc2ccc(Cl)cc2C1=O
InChIInChI=1S/C11H9ClO3/c1-15-11(14)9-4-6-2-3-7(12)5-8(6)10(9)13/h2-3,5,9H,4H2,1H3
InChIKeyJYZNMHIAHJFYJP-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 5-chloro-3-oxo-1,2-dihydroindene-2-carboxylate?
The IUPAC name of methyl 5-chloro-3-oxo-1,2-dihydroindene-2-carboxylate (CID 82080676) is methyl 5-chloro-3-oxo-1,2-dihydroindene-2-carboxylate.
What is the SMILES notation for methyl 5-chloro-3-oxo-1,2-dihydroindene-2-carboxylate?
The canonical SMILES for methyl 5-chloro-3-oxo-1,2-dihydroindene-2-carboxylate is COC(=O)C1Cc2ccc(Cl)cc2C1=O.
What is the InChIKey of methyl 5-chloro-3-oxo-1,2-dihydroindene-2-carboxylate?
The InChIKey is JYZNMHIAHJFYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClO3/c1-15-11(14)9-4-6-2-3-7(12)5-8(6)10(9)13/h2-3,5,9H,4H2,1H3.
What are the key properties of methyl 5-chloro-3-oxo-1,2-dihydroindene-2-carboxylate?
methyl 5-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 5-chloro-3-oxo-1,2-dihydroindene-2-carboxylate is sourced from PubChem (CID 82080676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).