diethyl 2-(2-ethoxycarbonyl-5-nitro-1H-isoquinolin-1-yl)propanedioate

C19H22N2O8 — CID 101357709

IUPACdiethyl 2-(2-ethoxycarbonyl-5-nitro-1H-isoquinolin-1-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1c2cccc([N+](=O)[O-])c2C=CN1C(=O)OCC
InChIInChI=1S/C19H22N2O8/c1-4-27-17(22)15(18(23)28-5-2)16-13-8-7-9-14(21(25)26)12(13)10-11-20(16)19(24)29-6-3/h7-11,15-16H,4-6H2,1-3H3
InChIKeyNOTQCGSGQJDEGR-UHFFFAOYSA-N
MW406.39 g/mol
LogP2.82
Rot. Bonds7

About diethyl 2-(2-ethoxycarbonyl-5-nitro-1H-isoquinolin-1-yl)propanedioate

diethyl 2-(2-ethoxycarbonyl-5-nitro-1H-isoquinolin-1-yl)propanedioate (PubChem CID 101357709) has the molecular formula C19H22N2O8 and a molecular weight of 406.39 g/mol. Its IUPAC name is diethyl 2-(2-ethoxycarbonyl-5-nitro-1H-isoquinolin-1-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-ethoxycarbonyl-5-nitro-1H-isoquinolin-1-yl)propanedioate
PubChem CID101357709
Molecular FormulaC19H22N2O8
Molecular Weight406.39 g/mol
Exact Mass406.14
IUPAC Namediethyl 2-(2-ethoxycarbonyl-5-nitro-1H-isoquinolin-1-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1c2cccc([N+](=O)[O-])c2C=CN1C(=O)OCC
InChIInChI=1S/C19H22N2O8/c1-4-27-17(22)15(18(23)28-5-2)16-13-8-7-9-14(21(25)26)12(13)10-11-20(16)19(24)29-6-3/h7-11,15-16H,4-6H2,1-3H3
InChIKeyNOTQCGSGQJDEGR-UHFFFAOYSA-N
XLogP2.82
TPSA125.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-ethoxycarbonyl-5-nitro-1H-isoquinolin-1-yl)propanedioate?
The IUPAC name of diethyl 2-(2-ethoxycarbonyl-5-nitro-1H-isoquinolin-1-yl)propanedioate (CID 101357709) is diethyl 2-(2-ethoxycarbonyl-5-nitro-1H-isoquinolin-1-yl)propanedioate.
What is the SMILES notation for diethyl 2-(2-ethoxycarbonyl-5-nitro-1H-isoquinolin-1-yl)propanedioate?
The canonical SMILES for diethyl 2-(2-ethoxycarbonyl-5-nitro-1H-isoquinolin-1-yl)propanedioate is CCOC(=O)C(C(=O)OCC)C1c2cccc([N+](=O)[O-])c2C=CN1C(=O)OCC.
What is the InChIKey of diethyl 2-(2-ethoxycarbonyl-5-nitro-1H-isoquinolin-1-yl)propanedioate?
The InChIKey is NOTQCGSGQJDEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O8/c1-4-27-17(22)15(18(23)28-5-2)16-13-8-7-9-14(21(25)26)12(13)10-11-20(16)19(24)29-6-3/h7-11,15-16H,4-6H2,1-3H3.
What are the key properties of diethyl 2-(2-ethoxycarbonyl-5-nitro-1H-isoquinolin-1-yl)propanedioate?
diethyl 2-(2-ethoxycarbonyl-5-nitro-1H-isoquinolin-1-yl)propanedioate has a molecular weight of 406.39 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-ethoxycarbonyl-5-nitro-1H-isoquinolin-1-yl)propanedioate is sourced from PubChem (CID 101357709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).