ethyl 5-methyl-1-oxo-2H-isoquinoline-3-carboxylate

C13H13NO3 — CID 165441491

IUPACethyl 5-methyl-1-oxo-2H-isoquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2c(C)cccc2c(=O)[nH]1
InChIInChI=1S/C13H13NO3/c1-3-17-13(16)11-7-10-8(2)5-4-6-9(10)12(15)14-11/h4-7H,3H2,1-2H3,(H,14,15)
InChIKeyRNLBBNGBXFOXNV-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.01
Rot. Bonds2

About ethyl 5-methyl-1-oxo-2H-isoquinoline-3-carboxylate

ethyl 5-methyl-1-oxo-2H-isoquinoline-3-carboxylate (PubChem CID 165441491) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is ethyl 5-methyl-1-oxo-2H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-1-oxo-2H-isoquinoline-3-carboxylate
PubChem CID165441491
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Nameethyl 5-methyl-1-oxo-2H-isoquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2c(C)cccc2c(=O)[nH]1
InChIInChI=1S/C13H13NO3/c1-3-17-13(16)11-7-10-8(2)5-4-6-9(10)12(15)14-11/h4-7H,3H2,1-2H3,(H,14,15)
InChIKeyRNLBBNGBXFOXNV-UHFFFAOYSA-N
XLogP2.01
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-methyl-1-oxo-2H-isoquinoline-3-carboxylate
CID 114517663
ethyl 7-methyl-1H-indole-2-carboxylate
CID 1235155
diethyl 3,6-dihydropyrrolo[3,2-e]indole-2,7-dicarboxylate
CID 12643444
ethyl 5-ethyl-1-oxo-2H-2,7-naphthyridine-3-carboxylate
CID 134913204
ethyl 3-methyl-1-oxo-2H-isoquinoline-4-carboxylate
CID 12677994
ethyl 4-oxo-1H-[1]benzothiolo[3,2-b]pyridine-2-carboxylate
CID 10564172
3-(aminomethyl)-5-methyl-2H-isoquinolin-1-one
CID 84618695
2-amino-1-(4-methyl-1H-indol-2-yl)ethanone
CID 82405076
3-(2-aminoethyl)-5-methyl-2H-isoquinolin-1-one
CID 84619894
ethyl 4-oxo-1,7-dihydropyrrolo[2,3-b]pyridine-2-carboxylate
CID 123135299
hydroxymethyl 1-oxo-2H-isoquinoline-3-carboxylate
CID 140510528
ethyl 2,6-dimethylbenzoate
CID 520807

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-1-oxo-2H-isoquinoline-3-carboxylate?
The IUPAC name of ethyl 5-methyl-1-oxo-2H-isoquinoline-3-carboxylate (CID 165441491) is ethyl 5-methyl-1-oxo-2H-isoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-1-oxo-2H-isoquinoline-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-1-oxo-2H-isoquinoline-3-carboxylate is CCOC(=O)c1cc2c(C)cccc2c(=O)[nH]1.
What is the InChIKey of ethyl 5-methyl-1-oxo-2H-isoquinoline-3-carboxylate?
The InChIKey is RNLBBNGBXFOXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-3-17-13(16)11-7-10-8(2)5-4-6-9(10)12(15)14-11/h4-7H,3H2,1-2H3,(H,14,15).
What are the key properties of ethyl 5-methyl-1-oxo-2H-isoquinoline-3-carboxylate?
ethyl 5-methyl-1-oxo-2H-isoquinoline-3-carboxylate has a molecular weight of 231.25 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-1-oxo-2H-isoquinoline-3-carboxylate is sourced from PubChem (CID 165441491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).