methyl 2'-chloro-5-methoxyspiro[1,2-dihydroindene-3,3'-oxirane]-2'-carboxylate

C13H13ClO4 — CID 103354958

IUPACmethyl 2'-chloro-5-methoxyspiro[1,2-dihydroindene-3,3'-oxirane]-2'-carboxylate
SMILESCOC(=O)C1(Cl)OC12CCc1ccc(OC)cc12
InChIInChI=1S/C13H13ClO4/c1-16-9-4-3-8-5-6-12(10(8)7-9)13(14,18-12)11(15)17-2/h3-4,7H,5-6H2,1-2H3
InChIKeyMEETULPUEOFUAJ-UHFFFAOYSA-N
MW268.70 g/mol
LogP1.98
Rot. Bonds2

About methyl 2'-chloro-5-methoxyspiro[1,2-dihydroindene-3,3'-oxirane]-2'-carboxylate

methyl 2'-chloro-5-methoxyspiro[1,2-dihydroindene-3,3'-oxirane]-2'-carboxylate (PubChem CID 103354958) has the molecular formula C13H13ClO4 and a molecular weight of 268.70 g/mol. Its IUPAC name is methyl 2'-chloro-5-methoxyspiro[1,2-dihydroindene-3,3'-oxirane]-2'-carboxylate.

Molecular Properties

Compound Namemethyl 2'-chloro-5-methoxyspiro[1,2-dihydroindene-3,3'-oxirane]-2'-carboxylate
PubChem CID103354958
Molecular FormulaC13H13ClO4
Molecular Weight268.70 g/mol
Exact Mass268.05
IUPAC Namemethyl 2'-chloro-5-methoxyspiro[1,2-dihydroindene-3,3'-oxirane]-2'-carboxylate
SMILESCOC(=O)C1(Cl)OC12CCc1ccc(OC)cc12
InChIInChI=1S/C13H13ClO4/c1-16-9-4-3-8-5-6-12(10(8)7-9)13(14,18-12)11(15)17-2/h3-4,7H,5-6H2,1-2H3
InChIKeyMEETULPUEOFUAJ-UHFFFAOYSA-N
XLogP1.98
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methyl 5-methoxy-2'-methylspiro[1,2-dihydroindene-3,3'-oxirane]-2'-carboxylate
CID 79368968
methyl 1-amino-5-methoxy-2,3-dihydroindene-1-carboxylate
CID 83910529
methyl 7-methoxy-1-[2-(methylamino)ethyl]-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 70953559
methyl 7-acetyl-4-methoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate
CID 134986725
6-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydroindene-1-carboxylic acid
CID 103718921
[6-methoxy-1-(methylamino)-2,3-dihydroinden-1-yl]methanol
CID 79375001
1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 70241546
(3S)-5-methoxyspiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-one
CID 67359240
2-(1-hydroxy-6-methoxy-2,3-dihydroinden-1-yl)-2-methylpropanenitrile
CID 79368874
1-ethyl-6-methoxy-2,3-dihydroindene-1-carboxamide
CID 176955312
2-bromo-N-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-5-methoxybenzamide
CID 71782171
5-methoxyspiro[1,2-dihydroindene-3,4'-cyclohex-2-ene]-1'-one
CID 164583642

Frequently Asked Questions

What is the IUPAC name of methyl 2'-chloro-5-methoxyspiro[1,2-dihydroindene-3,3'-oxirane]-2'-carboxylate?
The IUPAC name of methyl 2'-chloro-5-methoxyspiro[1,2-dihydroindene-3,3'-oxirane]-2'-carboxylate (CID 103354958) is methyl 2'-chloro-5-methoxyspiro[1,2-dihydroindene-3,3'-oxirane]-2'-carboxylate.
What is the SMILES notation for methyl 2'-chloro-5-methoxyspiro[1,2-dihydroindene-3,3'-oxirane]-2'-carboxylate?
The canonical SMILES for methyl 2'-chloro-5-methoxyspiro[1,2-dihydroindene-3,3'-oxirane]-2'-carboxylate is COC(=O)C1(Cl)OC12CCc1ccc(OC)cc12.
What is the InChIKey of methyl 2'-chloro-5-methoxyspiro[1,2-dihydroindene-3,3'-oxirane]-2'-carboxylate?
The InChIKey is MEETULPUEOFUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO4/c1-16-9-4-3-8-5-6-12(10(8)7-9)13(14,18-12)11(15)17-2/h3-4,7H,5-6H2,1-2H3.
What are the key properties of methyl 2'-chloro-5-methoxyspiro[1,2-dihydroindene-3,3'-oxirane]-2'-carboxylate?
methyl 2'-chloro-5-methoxyspiro[1,2-dihydroindene-3,3'-oxirane]-2'-carboxylate has a molecular weight of 268.70 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2'-chloro-5-methoxyspiro[1,2-dihydroindene-3,3'-oxirane]-2'-carboxylate is sourced from PubChem (CID 103354958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).