ethyl 5-oxo-7,8-dihydro-6H-isoquinoline-6-carboxylate

C12H13NO3 — CID 23157134

IUPACethyl 5-oxo-7,8-dihydro-6H-isoquinoline-6-carboxylate
SMILESCCOC(=O)C1CCc2cnccc2C1=O
InChIInChI=1S/C12H13NO3/c1-2-16-12(15)10-4-3-8-7-13-6-5-9(8)11(10)14/h5-7,10H,2-4H2,1H3
InChIKeyPIQBHNYWUXHIGA-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.39
Rot. Bonds2

About ethyl 5-oxo-7,8-dihydro-6H-isoquinoline-6-carboxylate

ethyl 5-oxo-7,8-dihydro-6H-isoquinoline-6-carboxylate (PubChem CID 23157134) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is ethyl 5-oxo-7,8-dihydro-6H-isoquinoline-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-oxo-7,8-dihydro-6H-isoquinoline-6-carboxylate
PubChem CID23157134
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Nameethyl 5-oxo-7,8-dihydro-6H-isoquinoline-6-carboxylate
SMILESCCOC(=O)C1CCc2cnccc2C1=O
InChIInChI=1S/C12H13NO3/c1-2-16-12(15)10-4-3-8-7-13-6-5-9(8)11(10)14/h5-7,10H,2-4H2,1H3
InChIKeyPIQBHNYWUXHIGA-UHFFFAOYSA-N
XLogP1.39
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.39
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

ethyl 2,3-dioxocyclopentane-1-carboxylate
CID 130026867
ethyl 6-butoxy-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate
CID 71201469
diethyl (6R,8S)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulene-6,8-dicarboxylate
CID 92522808
ethyl 2-(3-chloro-5-oxo-7,8-dihydro-6H-isoquinolin-6-yl)-2-oxoacetate
CID 59558356
ethyl 2-oxo-5-pyridin-4-ylcyclohexane-1-carboxylate
CID 10198794
ethyl 5,6-dihydro-[1]benzoxepino[3,2-c]pyridine-6-carboxylate
CID 165410270
2-oxoethyl 1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate
CID 18926661
ethyl 2-[(2R)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-oxoacetate
CID 98108126
ethyl 4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylate
CID 68707167
ethyl 8-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate
CID 142193926
2-(2,2-diethoxyacetyl)-3,4-dihydro-2H-naphthalen-1-one
CID 62111490
ethyl (1S)-2-methylidenecyclobutane-1-carboxylate
CID 66915598

Frequently Asked Questions

What is the IUPAC name of ethyl 5-oxo-7,8-dihydro-6H-isoquinoline-6-carboxylate?
The IUPAC name of ethyl 5-oxo-7,8-dihydro-6H-isoquinoline-6-carboxylate (CID 23157134) is ethyl 5-oxo-7,8-dihydro-6H-isoquinoline-6-carboxylate.
What is the SMILES notation for ethyl 5-oxo-7,8-dihydro-6H-isoquinoline-6-carboxylate?
The canonical SMILES for ethyl 5-oxo-7,8-dihydro-6H-isoquinoline-6-carboxylate is CCOC(=O)C1CCc2cnccc2C1=O.
What is the InChIKey of ethyl 5-oxo-7,8-dihydro-6H-isoquinoline-6-carboxylate?
The InChIKey is PIQBHNYWUXHIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-2-16-12(15)10-4-3-8-7-13-6-5-9(8)11(10)14/h5-7,10H,2-4H2,1H3.
What are the key properties of ethyl 5-oxo-7,8-dihydro-6H-isoquinoline-6-carboxylate?
ethyl 5-oxo-7,8-dihydro-6H-isoquinoline-6-carboxylate has a molecular weight of 219.24 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-oxo-7,8-dihydro-6H-isoquinoline-6-carboxylate is sourced from PubChem (CID 23157134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).