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

C12H9ClO3 — CID 141080952

IUPACmethyl 6-chloro-3-(oxomethylidene)-1,2-dihydroindene-2-carboxylate
SMILESCOC(=O)C1Cc2cc(Cl)ccc2C1=C=O
InChIInChI=1S/C12H9ClO3/c1-16-12(15)10-5-7-4-8(13)2-3-9(7)11(10)6-14/h2-4,10H,5H2,1H3
InChIKeySHQWYNYRYGOCGH-UHFFFAOYSA-N
MW236.65 g/mol
LogP1.90
Rot. Bonds1

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

methyl 6-chloro-3-(oxomethylidene)-1,2-dihydroindene-2-carboxylate (PubChem CID 141080952) has the molecular formula C12H9ClO3 and a molecular weight of 236.65 g/mol. Its IUPAC name is methyl 6-chloro-3-(oxomethylidene)-1,2-dihydroindene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-3-(oxomethylidene)-1,2-dihydroindene-2-carboxylate
PubChem CID141080952
Molecular FormulaC12H9ClO3
Molecular Weight236.65 g/mol
Exact Mass236.02
IUPAC Namemethyl 6-chloro-3-(oxomethylidene)-1,2-dihydroindene-2-carboxylate
SMILESCOC(=O)C1Cc2cc(Cl)ccc2C1=C=O
InChIInChI=1S/C12H9ClO3/c1-16-12(15)10-5-7-4-8(13)2-3-9(7)11(10)6-14/h2-4,10H,5H2,1H3
InChIKeySHQWYNYRYGOCGH-UHFFFAOYSA-N
XLogP1.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.65
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-3-(oxomethylidene)-1,2-dihydroindene-2-carboxylate?
The IUPAC name of methyl 6-chloro-3-(oxomethylidene)-1,2-dihydroindene-2-carboxylate (CID 141080952) is methyl 6-chloro-3-(oxomethylidene)-1,2-dihydroindene-2-carboxylate.
What is the SMILES notation for methyl 6-chloro-3-(oxomethylidene)-1,2-dihydroindene-2-carboxylate?
The canonical SMILES for methyl 6-chloro-3-(oxomethylidene)-1,2-dihydroindene-2-carboxylate is COC(=O)C1Cc2cc(Cl)ccc2C1=C=O.
What is the InChIKey of methyl 6-chloro-3-(oxomethylidene)-1,2-dihydroindene-2-carboxylate?
The InChIKey is SHQWYNYRYGOCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClO3/c1-16-12(15)10-5-7-4-8(13)2-3-9(7)11(10)6-14/h2-4,10H,5H2,1H3.
What are the key properties of methyl 6-chloro-3-(oxomethylidene)-1,2-dihydroindene-2-carboxylate?
methyl 6-chloro-3-(oxomethylidene)-1,2-dihydroindene-2-carboxylate has a molecular weight of 236.65 g/mol, XLogP of 1.90, 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-(oxomethylidene)-1,2-dihydroindene-2-carboxylate is sourced from PubChem (CID 141080952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).