ethyl 5-chloro-7-methyl-5H-cyclopenta[f][1,3]benzodioxole-6-carboxylate

C14H13ClO4 — CID 3763417

IUPACethyl 5-chloro-7-methyl-5H-cyclopenta[f][1,3]benzodioxole-6-carboxylate
SMILESCCOC(=O)C1=C(C)c2cc3c(cc2C1Cl)OCO3
InChIInChI=1S/C14H13ClO4/c1-3-17-14(16)12-7(2)8-4-10-11(19-6-18-10)5-9(8)13(12)15/h4-5,13H,3,6H2,1-2H3
InChIKeyIMULTPHAOHJAOE-UHFFFAOYSA-N
MW280.71 g/mol
LogP3.05
Rot. Bonds2

About ethyl 5-chloro-7-methyl-5H-cyclopenta[f][1,3]benzodioxole-6-carboxylate

ethyl 5-chloro-7-methyl-5H-cyclopenta[f][1,3]benzodioxole-6-carboxylate (PubChem CID 3763417) has the molecular formula C14H13ClO4 and a molecular weight of 280.71 g/mol. Its IUPAC name is ethyl 5-chloro-7-methyl-5H-cyclopenta[f][1,3]benzodioxole-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-7-methyl-5H-cyclopenta[f][1,3]benzodioxole-6-carboxylate
PubChem CID3763417
Molecular FormulaC14H13ClO4
Molecular Weight280.71 g/mol
Exact Mass280.05
IUPAC Nameethyl 5-chloro-7-methyl-5H-cyclopenta[f][1,3]benzodioxole-6-carboxylate
SMILESCCOC(=O)C1=C(C)c2cc3c(cc2C1Cl)OCO3
InChIInChI=1S/C14H13ClO4/c1-3-17-14(16)12-7(2)8-4-10-11(19-6-18-10)5-9(8)13(12)15/h4-5,13H,3,6H2,1-2H3
InChIKeyIMULTPHAOHJAOE-UHFFFAOYSA-N
XLogP3.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-7-methyl-5H-cyclopenta[f][1,3]benzodioxole-6-carboxylate?
The IUPAC name of ethyl 5-chloro-7-methyl-5H-cyclopenta[f][1,3]benzodioxole-6-carboxylate (CID 3763417) is ethyl 5-chloro-7-methyl-5H-cyclopenta[f][1,3]benzodioxole-6-carboxylate.
What is the SMILES notation for ethyl 5-chloro-7-methyl-5H-cyclopenta[f][1,3]benzodioxole-6-carboxylate?
The canonical SMILES for ethyl 5-chloro-7-methyl-5H-cyclopenta[f][1,3]benzodioxole-6-carboxylate is CCOC(=O)C1=C(C)c2cc3c(cc2C1Cl)OCO3.
What is the InChIKey of ethyl 5-chloro-7-methyl-5H-cyclopenta[f][1,3]benzodioxole-6-carboxylate?
The InChIKey is IMULTPHAOHJAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO4/c1-3-17-14(16)12-7(2)8-4-10-11(19-6-18-10)5-9(8)13(12)15/h4-5,13H,3,6H2,1-2H3.
What are the key properties of ethyl 5-chloro-7-methyl-5H-cyclopenta[f][1,3]benzodioxole-6-carboxylate?
ethyl 5-chloro-7-methyl-5H-cyclopenta[f][1,3]benzodioxole-6-carboxylate has a molecular weight of 280.71 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-7-methyl-5H-cyclopenta[f][1,3]benzodioxole-6-carboxylate is sourced from PubChem (CID 3763417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).