ethyl 6-methyl-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxylate

C13H15NO3 — CID 82363876

IUPACethyl 6-methyl-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxylate
SMILESCCOC(=O)C1Cc2cc(C)ccc2C(=O)N1
InChIInChI=1S/C13H15NO3/c1-3-17-13(16)11-7-9-6-8(2)4-5-10(9)12(15)14-11/h4-6,11H,3,7H2,1-2H3,(H,14,15)
InChIKeyOLNUJTGQHICGEH-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.21
Rot. Bonds2

About ethyl 6-methyl-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxylate

ethyl 6-methyl-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxylate (PubChem CID 82363876) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is ethyl 6-methyl-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxylate
PubChem CID82363876
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Nameethyl 6-methyl-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxylate
SMILESCCOC(=O)C1Cc2cc(C)ccc2C(=O)N1
InChIInChI=1S/C13H15NO3/c1-3-17-13(16)11-7-9-6-8(2)4-5-10(9)12(15)14-11/h4-6,11H,3,7H2,1-2H3,(H,14,15)
InChIKeyOLNUJTGQHICGEH-UHFFFAOYSA-N
XLogP1.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxylate?
The IUPAC name of ethyl 6-methyl-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxylate (CID 82363876) is ethyl 6-methyl-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-methyl-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxylate?
The canonical SMILES for ethyl 6-methyl-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxylate is CCOC(=O)C1Cc2cc(C)ccc2C(=O)N1.
What is the InChIKey of ethyl 6-methyl-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxylate?
The InChIKey is OLNUJTGQHICGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-3-17-13(16)11-7-9-6-8(2)4-5-10(9)12(15)14-11/h4-6,11H,3,7H2,1-2H3,(H,14,15).
What are the key properties of ethyl 6-methyl-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxylate?
ethyl 6-methyl-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxylate has a molecular weight of 233.27 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxylate is sourced from PubChem (CID 82363876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).