methyl (2R)-6-chloro-3-oxo-1,2-dihydroindene-2-carboxylate

C11H9ClO3 — CID 86313615

IUPACmethyl (2R)-6-chloro-3-oxo-1,2-dihydroindene-2-carboxylate
SMILESCOC(=O)[C@@H]1Cc2cc(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/t9-/m1/s1
InChIKeyBYUCBODSULLYIS-SECBINFHSA-N
MW224.64 g/mol
LogP1.87
Rot. Bonds1

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

methyl (2R)-6-chloro-3-oxo-1,2-dihydroindene-2-carboxylate (PubChem CID 86313615) has the molecular formula C11H9ClO3 and a molecular weight of 224.64 g/mol. Its IUPAC name is methyl (2R)-6-chloro-3-oxo-1,2-dihydroindene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-6-chloro-3-oxo-1,2-dihydroindene-2-carboxylate
PubChem CID86313615
Molecular FormulaC11H9ClO3
Molecular Weight224.64 g/mol
Exact Mass224.02
IUPAC Namemethyl (2R)-6-chloro-3-oxo-1,2-dihydroindene-2-carboxylate
SMILESCOC(=O)[C@@H]1Cc2cc(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/t9-/m1/s1
InChIKeyBYUCBODSULLYIS-SECBINFHSA-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 (2R)-6-chloro-3-oxo-1,2-dihydroindene-2-carboxylate?
The IUPAC name of methyl (2R)-6-chloro-3-oxo-1,2-dihydroindene-2-carboxylate (CID 86313615) is methyl (2R)-6-chloro-3-oxo-1,2-dihydroindene-2-carboxylate.
What is the SMILES notation for methyl (2R)-6-chloro-3-oxo-1,2-dihydroindene-2-carboxylate?
The canonical SMILES for methyl (2R)-6-chloro-3-oxo-1,2-dihydroindene-2-carboxylate is COC(=O)[C@@H]1Cc2cc(Cl)ccc2C1=O.
What is the InChIKey of methyl (2R)-6-chloro-3-oxo-1,2-dihydroindene-2-carboxylate?
The InChIKey is BYUCBODSULLYIS-SECBINFHSA-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/t9-/m1/s1.
What are the key properties of methyl (2R)-6-chloro-3-oxo-1,2-dihydroindene-2-carboxylate?
methyl (2R)-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 (2R)-6-chloro-3-oxo-1,2-dihydroindene-2-carboxylate is sourced from PubChem (CID 86313615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).