methyl 3-ethoxy-1-oxo-2H-isoquinoline-6-carboxylate

C13H13NO4 — CID 166552592

IUPACmethyl 3-ethoxy-1-oxo-2H-isoquinoline-6-carboxylate
SMILESCCOc1cc2cc(C(=O)OC)ccc2c(=O)[nH]1
InChIInChI=1S/C13H13NO4/c1-3-18-11-7-9-6-8(13(16)17-2)4-5-10(9)12(15)14-11/h4-7H,3H2,1-2H3,(H,14,15)
InChIKeyGNFUIBKQAKQLQX-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.71
Rot. Bonds3

About methyl 3-ethoxy-1-oxo-2H-isoquinoline-6-carboxylate

methyl 3-ethoxy-1-oxo-2H-isoquinoline-6-carboxylate (PubChem CID 166552592) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is methyl 3-ethoxy-1-oxo-2H-isoquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-ethoxy-1-oxo-2H-isoquinoline-6-carboxylate
PubChem CID166552592
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Namemethyl 3-ethoxy-1-oxo-2H-isoquinoline-6-carboxylate
SMILESCCOc1cc2cc(C(=O)OC)ccc2c(=O)[nH]1
InChIInChI=1S/C13H13NO4/c1-3-18-11-7-9-6-8(13(16)17-2)4-5-10(9)12(15)14-11/h4-7H,3H2,1-2H3,(H,14,15)
InChIKeyGNFUIBKQAKQLQX-UHFFFAOYSA-N
XLogP1.71
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-ethoxy-1-oxo-2H-isoquinoline-6-carboxylate?
The IUPAC name of methyl 3-ethoxy-1-oxo-2H-isoquinoline-6-carboxylate (CID 166552592) is methyl 3-ethoxy-1-oxo-2H-isoquinoline-6-carboxylate.
What is the SMILES notation for methyl 3-ethoxy-1-oxo-2H-isoquinoline-6-carboxylate?
The canonical SMILES for methyl 3-ethoxy-1-oxo-2H-isoquinoline-6-carboxylate is CCOc1cc2cc(C(=O)OC)ccc2c(=O)[nH]1.
What is the InChIKey of methyl 3-ethoxy-1-oxo-2H-isoquinoline-6-carboxylate?
The InChIKey is GNFUIBKQAKQLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-3-18-11-7-9-6-8(13(16)17-2)4-5-10(9)12(15)14-11/h4-7H,3H2,1-2H3,(H,14,15).
What are the key properties of methyl 3-ethoxy-1-oxo-2H-isoquinoline-6-carboxylate?
methyl 3-ethoxy-1-oxo-2H-isoquinoline-6-carboxylate has a molecular weight of 247.25 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethoxy-1-oxo-2H-isoquinoline-6-carboxylate is sourced from PubChem (CID 166552592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).