methyl 2-ethyl-1-oxoisoquinoline-4-carboxylate

C13H13NO3 — CID 100922929

IUPACmethyl 2-ethyl-1-oxoisoquinoline-4-carboxylate
SMILESCCn1cc(C(=O)OC)c2ccccc2c1=O
InChIInChI=1S/C13H13NO3/c1-3-14-8-11(13(16)17-2)9-6-4-5-7-10(9)12(14)15/h4-8H,3H2,1-2H3
InChIKeyHATSSJQYKMUUOX-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.81
Rot. Bonds2

About methyl 2-ethyl-1-oxoisoquinoline-4-carboxylate

methyl 2-ethyl-1-oxoisoquinoline-4-carboxylate (PubChem CID 100922929) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is methyl 2-ethyl-1-oxoisoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-ethyl-1-oxoisoquinoline-4-carboxylate
PubChem CID100922929
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Namemethyl 2-ethyl-1-oxoisoquinoline-4-carboxylate
SMILESCCn1cc(C(=O)OC)c2ccccc2c1=O
InChIInChI=1S/C13H13NO3/c1-3-14-8-11(13(16)17-2)9-6-4-5-7-10(9)12(14)15/h4-8H,3H2,1-2H3
InChIKeyHATSSJQYKMUUOX-UHFFFAOYSA-N
XLogP1.81
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-1-oxoisoquinoline-4-carboxylate?
The IUPAC name of methyl 2-ethyl-1-oxoisoquinoline-4-carboxylate (CID 100922929) is methyl 2-ethyl-1-oxoisoquinoline-4-carboxylate.
What is the SMILES notation for methyl 2-ethyl-1-oxoisoquinoline-4-carboxylate?
The canonical SMILES for methyl 2-ethyl-1-oxoisoquinoline-4-carboxylate is CCn1cc(C(=O)OC)c2ccccc2c1=O.
What is the InChIKey of methyl 2-ethyl-1-oxoisoquinoline-4-carboxylate?
The InChIKey is HATSSJQYKMUUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-3-14-8-11(13(16)17-2)9-6-4-5-7-10(9)12(14)15/h4-8H,3H2,1-2H3.
What are the key properties of methyl 2-ethyl-1-oxoisoquinoline-4-carboxylate?
methyl 2-ethyl-1-oxoisoquinoline-4-carboxylate has a molecular weight of 231.25 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-1-oxoisoquinoline-4-carboxylate is sourced from PubChem (CID 100922929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).