ethyl 2-methyl-1,4-dioxo-3H-isoquinoline-3-carboxylate

C13H13NO4 — CID 16640024

IUPACethyl 2-methyl-1,4-dioxo-3H-isoquinoline-3-carboxylate
SMILESCCOC(=O)C1C(=O)c2ccccc2C(=O)N1C
InChIInChI=1S/C13H13NO4/c1-3-18-13(17)10-11(15)8-6-4-5-7-9(8)12(16)14(10)2/h4-7,10H,3H2,1-2H3
InChIKeyKMBXFAGAVHMNGN-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.89
Rot. Bonds2

About ethyl 2-methyl-1,4-dioxo-3H-isoquinoline-3-carboxylate

ethyl 2-methyl-1,4-dioxo-3H-isoquinoline-3-carboxylate (PubChem CID 16640024) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is ethyl 2-methyl-1,4-dioxo-3H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-1,4-dioxo-3H-isoquinoline-3-carboxylate
PubChem CID16640024
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Nameethyl 2-methyl-1,4-dioxo-3H-isoquinoline-3-carboxylate
SMILESCCOC(=O)C1C(=O)c2ccccc2C(=O)N1C
InChIInChI=1S/C13H13NO4/c1-3-18-13(17)10-11(15)8-6-4-5-7-9(8)12(16)14(10)2/h4-7,10H,3H2,1-2H3
InChIKeyKMBXFAGAVHMNGN-UHFFFAOYSA-N
XLogP0.89
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl (6R,8S)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulene-6,8-dicarboxylate
CID 92522808
ethyl (2S,3R)-1-methyl-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
CID 6997580
ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate
CID 70138302
ethyl 2-(1,3-dioxoinden-2-yl)acetate
CID 13130488
ethyl 1-(4-methylphenyl)-4-oxo-3H-isoquinoline-3-carboxylate
CID 10935702
ethyl 3-methyl-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate
CID 163595725
diethyl (2R)-2-(1,3-dioxoisoindol-2-yl)cyclopropane-1,1-dicarboxylate
CID 169410251
ethyl (1R)-2-(oxan-4-yl)-3-oxo-1H-isoindole-1-carboxylate
CID 97170543
ethyl 3-acetyl-1,6,11-trioxo-2H-naphtho[2,3-e]indole-2-carboxylate
CID 2749331
ethyl 7-methoxy-4-oxo-2-phenyl-1,3-dihydroisoquinoline-3-carboxylate
CID 22507161
ethyl 4-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxylate
CID 92592951
ethyl 1-(hydroxymethyl)-2-methyl-3-oxoisoindole-1-carboxylate
CID 67470245

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-1,4-dioxo-3H-isoquinoline-3-carboxylate?
The IUPAC name of ethyl 2-methyl-1,4-dioxo-3H-isoquinoline-3-carboxylate (CID 16640024) is ethyl 2-methyl-1,4-dioxo-3H-isoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-1,4-dioxo-3H-isoquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-1,4-dioxo-3H-isoquinoline-3-carboxylate is CCOC(=O)C1C(=O)c2ccccc2C(=O)N1C.
What is the InChIKey of ethyl 2-methyl-1,4-dioxo-3H-isoquinoline-3-carboxylate?
The InChIKey is KMBXFAGAVHMNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-3-18-13(17)10-11(15)8-6-4-5-7-9(8)12(16)14(10)2/h4-7,10H,3H2,1-2H3.
What are the key properties of ethyl 2-methyl-1,4-dioxo-3H-isoquinoline-3-carboxylate?
ethyl 2-methyl-1,4-dioxo-3H-isoquinoline-3-carboxylate has a molecular weight of 247.25 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-1,4-dioxo-3H-isoquinoline-3-carboxylate is sourced from PubChem (CID 16640024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).