methyl 1-ethylidene-3,4,5,7a-tetrahydro-2H-isoindole-3a-carboxylate

C12H17NO2 — CID 141000671

IUPACmethyl 1-ethylidene-3,4,5,7a-tetrahydro-2H-isoindole-3a-carboxylate
SMILESCC=C1NCC2(C(=O)OC)CCC=CC12
InChIInChI=1S/C12H17NO2/c1-3-10-9-6-4-5-7-12(9,8-13-10)11(14)15-2/h3-4,6,9,13H,5,7-8H2,1-2H3
InChIKeyRHJQNRZTPCHHJR-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.62
Rot. Bonds1

About methyl 1-ethylidene-3,4,5,7a-tetrahydro-2H-isoindole-3a-carboxylate

methyl 1-ethylidene-3,4,5,7a-tetrahydro-2H-isoindole-3a-carboxylate (PubChem CID 141000671) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is methyl 1-ethylidene-3,4,5,7a-tetrahydro-2H-isoindole-3a-carboxylate.

Molecular Properties

Compound Namemethyl 1-ethylidene-3,4,5,7a-tetrahydro-2H-isoindole-3a-carboxylate
PubChem CID141000671
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Namemethyl 1-ethylidene-3,4,5,7a-tetrahydro-2H-isoindole-3a-carboxylate
SMILESCC=C1NCC2(C(=O)OC)CCC=CC12
InChIInChI=1S/C12H17NO2/c1-3-10-9-6-4-5-7-12(9,8-13-10)11(14)15-2/h3-4,6,9,13H,5,7-8H2,1-2H3
InChIKeyRHJQNRZTPCHHJR-UHFFFAOYSA-N
XLogP1.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-ethylidene-3,4,5,7a-tetrahydro-2H-isoindole-3a-carboxylate?
The IUPAC name of methyl 1-ethylidene-3,4,5,7a-tetrahydro-2H-isoindole-3a-carboxylate (CID 141000671) is methyl 1-ethylidene-3,4,5,7a-tetrahydro-2H-isoindole-3a-carboxylate.
What is the SMILES notation for methyl 1-ethylidene-3,4,5,7a-tetrahydro-2H-isoindole-3a-carboxylate?
The canonical SMILES for methyl 1-ethylidene-3,4,5,7a-tetrahydro-2H-isoindole-3a-carboxylate is CC=C1NCC2(C(=O)OC)CCC=CC12.
What is the InChIKey of methyl 1-ethylidene-3,4,5,7a-tetrahydro-2H-isoindole-3a-carboxylate?
The InChIKey is RHJQNRZTPCHHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-3-10-9-6-4-5-7-12(9,8-13-10)11(14)15-2/h3-4,6,9,13H,5,7-8H2,1-2H3.
What are the key properties of methyl 1-ethylidene-3,4,5,7a-tetrahydro-2H-isoindole-3a-carboxylate?
methyl 1-ethylidene-3,4,5,7a-tetrahydro-2H-isoindole-3a-carboxylate has a molecular weight of 207.27 g/mol, XLogP of 1.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethylidene-3,4,5,7a-tetrahydro-2H-isoindole-3a-carboxylate is sourced from PubChem (CID 141000671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).