ethyl 4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate

C11H15NO2 — CID 10035498

IUPACethyl 4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate
SMILESCCOC(=O)c1[nH]cc2c1CCCC2
InChIInChI=1S/C11H15NO2/c1-2-14-11(13)10-9-6-4-3-5-8(9)7-12-10/h7,12H,2-6H2,1H3
InChIKeyNIMDFIORBNYIGB-UHFFFAOYSA-N
MW193.25 g/mol
LogP2.07
Rot. Bonds2

About ethyl 4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate

ethyl 4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate (PubChem CID 10035498) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is ethyl 4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate.

Molecular Properties

Compound Nameethyl 4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate
PubChem CID10035498
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Nameethyl 4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate
SMILESCCOC(=O)c1[nH]cc2c1CCCC2
InChIInChI=1S/C11H15NO2/c1-2-14-11(13)10-9-6-4-3-5-8(9)7-12-10/h7,12H,2-6H2,1H3
InChIKeyNIMDFIORBNYIGB-UHFFFAOYSA-N
XLogP2.07
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate?
The IUPAC name of ethyl 4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate (CID 10035498) is ethyl 4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate.
What is the SMILES notation for ethyl 4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate?
The canonical SMILES for ethyl 4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate is CCOC(=O)c1[nH]cc2c1CCCC2.
What is the InChIKey of ethyl 4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate?
The InChIKey is NIMDFIORBNYIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-2-14-11(13)10-9-6-4-3-5-8(9)7-12-10/h7,12H,2-6H2,1H3.
What are the key properties of ethyl 4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate?
ethyl 4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate has a molecular weight of 193.25 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate is sourced from PubChem (CID 10035498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).