ethyl 3-methyl-1-oxo-2H-isoquinoline-4-carboxylate

C13H13NO3 — CID 12677994

IUPACethyl 3-methyl-1-oxo-2H-isoquinoline-4-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(=O)c2ccccc12
InChIInChI=1S/C13H13NO3/c1-3-17-13(16)11-8(2)14-12(15)10-7-5-4-6-9(10)11/h4-7H,3H2,1-2H3,(H,14,15)
InChIKeyPSZJKFSVWNPZDJ-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.01
Rot. Bonds2

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

ethyl 3-methyl-1-oxo-2H-isoquinoline-4-carboxylate (PubChem CID 12677994) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is ethyl 3-methyl-1-oxo-2H-isoquinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-1-oxo-2H-isoquinoline-4-carboxylate
PubChem CID12677994
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Nameethyl 3-methyl-1-oxo-2H-isoquinoline-4-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(=O)c2ccccc12
InChIInChI=1S/C13H13NO3/c1-3-17-13(16)11-8(2)14-12(15)10-7-5-4-6-9(10)11/h4-7H,3H2,1-2H3,(H,14,15)
InChIKeyPSZJKFSVWNPZDJ-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

ethyl 6-iodo-3-methyl-1-oxo-2H-isoquinoline-4-carboxylate
CID 138973630
diethyl phenanthrene-9,10-dicarboxylate
CID 135029572
ethyl 2-amino-1H-indole-3-carboxylate
CID 1476606
ethyl 2-oxo-4-propan-2-yl-1H-quinoline-3-carboxylate
CID 15722478
ethyl 4-(iodomethyl)-2-oxo-1H-quinoline-3-carboxylate
CID 89329733
methyl 2-methyl-1H-indole-3-carboxylate
CID 594174
ethyl 5-methyl-1-oxo-2H-isoquinoline-3-carboxylate
CID 165441491
ethyl 2-acetyl-1H-indole-3-carboxylate
CID 71162213
ethyl 4-(dimethoxymethyl)-2-oxo-1H-quinoline-3-carboxylate
CID 21474001
ethyl 6-methyl-2-oxo-4-phenyl-1H-pyrimidine-5-carboxylate
CID 2763693
diethyl 2-methyl-6-oxo-1H-pyridine-3,5-dicarboxylate
CID 754450
ethyl 4-[2-(anthracene-9-carbonyloxy)acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2413548

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-1-oxo-2H-isoquinoline-4-carboxylate?
The IUPAC name of ethyl 3-methyl-1-oxo-2H-isoquinoline-4-carboxylate (CID 12677994) is ethyl 3-methyl-1-oxo-2H-isoquinoline-4-carboxylate.
What is the SMILES notation for ethyl 3-methyl-1-oxo-2H-isoquinoline-4-carboxylate?
The canonical SMILES for ethyl 3-methyl-1-oxo-2H-isoquinoline-4-carboxylate is CCOC(=O)c1c(C)[nH]c(=O)c2ccccc12.
What is the InChIKey of ethyl 3-methyl-1-oxo-2H-isoquinoline-4-carboxylate?
The InChIKey is PSZJKFSVWNPZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-3-17-13(16)11-8(2)14-12(15)10-7-5-4-6-9(10)11/h4-7H,3H2,1-2H3,(H,14,15).
What are the key properties of ethyl 3-methyl-1-oxo-2H-isoquinoline-4-carboxylate?
ethyl 3-methyl-1-oxo-2H-isoquinoline-4-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 3-methyl-1-oxo-2H-isoquinoline-4-carboxylate is sourced from PubChem (CID 12677994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).