ethyl 1-(2-oxobutyl)-1H-isoquinoline-2-carboxylate

C16H19NO3 — CID 102078123

IUPACethyl 1-(2-oxobutyl)-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)N1C=Cc2ccccc2C1CC(=O)CC
InChIInChI=1S/C16H19NO3/c1-3-13(18)11-15-14-8-6-5-7-12(14)9-10-17(15)16(19)20-4-2/h5-10,15H,3-4,11H2,1-2H3
InChIKeyXEQZBPMGMFXYQJ-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.54
Rot. Bonds4

About ethyl 1-(2-oxobutyl)-1H-isoquinoline-2-carboxylate

ethyl 1-(2-oxobutyl)-1H-isoquinoline-2-carboxylate (PubChem CID 102078123) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is ethyl 1-(2-oxobutyl)-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-oxobutyl)-1H-isoquinoline-2-carboxylate
PubChem CID102078123
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Nameethyl 1-(2-oxobutyl)-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)N1C=Cc2ccccc2C1CC(=O)CC
InChIInChI=1S/C16H19NO3/c1-3-13(18)11-15-14-8-6-5-7-12(14)9-10-17(15)16(19)20-4-2/h5-10,15H,3-4,11H2,1-2H3
InChIKeyXEQZBPMGMFXYQJ-UHFFFAOYSA-N
XLogP3.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-oxobutyl)-1H-isoquinoline-2-carboxylate?
The IUPAC name of ethyl 1-(2-oxobutyl)-1H-isoquinoline-2-carboxylate (CID 102078123) is ethyl 1-(2-oxobutyl)-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for ethyl 1-(2-oxobutyl)-1H-isoquinoline-2-carboxylate?
The canonical SMILES for ethyl 1-(2-oxobutyl)-1H-isoquinoline-2-carboxylate is CCOC(=O)N1C=Cc2ccccc2C1CC(=O)CC.
What is the InChIKey of ethyl 1-(2-oxobutyl)-1H-isoquinoline-2-carboxylate?
The InChIKey is XEQZBPMGMFXYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-3-13(18)11-15-14-8-6-5-7-12(14)9-10-17(15)16(19)20-4-2/h5-10,15H,3-4,11H2,1-2H3.
What are the key properties of ethyl 1-(2-oxobutyl)-1H-isoquinoline-2-carboxylate?
ethyl 1-(2-oxobutyl)-1H-isoquinoline-2-carboxylate has a molecular weight of 273.33 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-oxobutyl)-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 102078123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).