ethyl 3-methyl-4-oxo-2,5,6,7-tetrahydroisoindole-1-carboxylate

C12H15NO3 — CID 101481444

IUPACethyl 3-methyl-4-oxo-2,5,6,7-tetrahydroisoindole-1-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c2c1CCCC2=O
InChIInChI=1S/C12H15NO3/c1-3-16-12(15)11-8-5-4-6-9(14)10(8)7(2)13-11/h13H,3-6H2,1-2H3
InChIKeyQMQMLKBVJSOVCI-UHFFFAOYSA-N
MW221.26 g/mol
LogP2.02
Rot. Bonds2

About ethyl 3-methyl-4-oxo-2,5,6,7-tetrahydroisoindole-1-carboxylate

ethyl 3-methyl-4-oxo-2,5,6,7-tetrahydroisoindole-1-carboxylate (PubChem CID 101481444) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is ethyl 3-methyl-4-oxo-2,5,6,7-tetrahydroisoindole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-4-oxo-2,5,6,7-tetrahydroisoindole-1-carboxylate
PubChem CID101481444
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Nameethyl 3-methyl-4-oxo-2,5,6,7-tetrahydroisoindole-1-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c2c1CCCC2=O
InChIInChI=1S/C12H15NO3/c1-3-16-12(15)11-8-5-4-6-9(14)10(8)7(2)13-11/h13H,3-6H2,1-2H3
InChIKeyQMQMLKBVJSOVCI-UHFFFAOYSA-N
XLogP2.02
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-4-oxo-2,5,6,7-tetrahydroisoindole-1-carboxylate?
The IUPAC name of ethyl 3-methyl-4-oxo-2,5,6,7-tetrahydroisoindole-1-carboxylate (CID 101481444) is ethyl 3-methyl-4-oxo-2,5,6,7-tetrahydroisoindole-1-carboxylate.
What is the SMILES notation for ethyl 3-methyl-4-oxo-2,5,6,7-tetrahydroisoindole-1-carboxylate?
The canonical SMILES for ethyl 3-methyl-4-oxo-2,5,6,7-tetrahydroisoindole-1-carboxylate is CCOC(=O)c1[nH]c(C)c2c1CCCC2=O.
What is the InChIKey of ethyl 3-methyl-4-oxo-2,5,6,7-tetrahydroisoindole-1-carboxylate?
The InChIKey is QMQMLKBVJSOVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-3-16-12(15)11-8-5-4-6-9(14)10(8)7(2)13-11/h13H,3-6H2,1-2H3.
What are the key properties of ethyl 3-methyl-4-oxo-2,5,6,7-tetrahydroisoindole-1-carboxylate?
ethyl 3-methyl-4-oxo-2,5,6,7-tetrahydroisoindole-1-carboxylate has a molecular weight of 221.26 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-4-oxo-2,5,6,7-tetrahydroisoindole-1-carboxylate is sourced from PubChem (CID 101481444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).