diethyl 2-(4-ethoxycarbonyl-2-methoxy-6-nitro-1,3-dioxoisoquinolin-4-yl)propanedioate

C20H22N2O11 — CID 134850773

IUPACdiethyl 2-(4-ethoxycarbonyl-2-methoxy-6-nitro-1,3-dioxoisoquinolin-4-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1(C(=O)OCC)C(=O)N(OC)C(=O)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C20H22N2O11/c1-5-31-16(24)14(17(25)32-6-2)20(19(27)33-7-3)13-10-11(22(28)29)8-9-12(13)15(23)21(30-4)18(20)26/h8-10,14H,5-7H2,1-4H3
InChIKeyWBPKAISCHMCOLQ-UHFFFAOYSA-N
MW466.40 g/mol
LogP0.68
Rot. Bonds9

About diethyl 2-(4-ethoxycarbonyl-2-methoxy-6-nitro-1,3-dioxoisoquinolin-4-yl)propanedioate

diethyl 2-(4-ethoxycarbonyl-2-methoxy-6-nitro-1,3-dioxoisoquinolin-4-yl)propanedioate (PubChem CID 134850773) has the molecular formula C20H22N2O11 and a molecular weight of 466.40 g/mol. Its IUPAC name is diethyl 2-(4-ethoxycarbonyl-2-methoxy-6-nitro-1,3-dioxoisoquinolin-4-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(4-ethoxycarbonyl-2-methoxy-6-nitro-1,3-dioxoisoquinolin-4-yl)propanedioate
PubChem CID134850773
Molecular FormulaC20H22N2O11
Molecular Weight466.40 g/mol
Exact Mass466.12
IUPAC Namediethyl 2-(4-ethoxycarbonyl-2-methoxy-6-nitro-1,3-dioxoisoquinolin-4-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1(C(=O)OCC)C(=O)N(OC)C(=O)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C20H22N2O11/c1-5-31-16(24)14(17(25)32-6-2)20(19(27)33-7-3)13-10-11(22(28)29)8-9-12(13)15(23)21(30-4)18(20)26/h8-10,14H,5-7H2,1-4H3
InChIKeyWBPKAISCHMCOLQ-UHFFFAOYSA-N
XLogP0.68
TPSA168.65 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.40
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

Diethyl 2-(4-ethoxycarbonyl-2-methoxy-1,3-dioxoisoquinolin-4-yl)propanedioate
CID 134850405
Dimethyl 2-(2-methoxy-4-methoxycarbonyl-1,3-dioxoisoquinolin-4-yl)propanedioate
CID 134850771
Dipropan-2-yl 2-(2-methoxy-1,3-dioxo-4-propan-2-yloxycarbonylisoquinolin-4-yl)propanedioate
CID 134850902
ethyl 2-[(3-nitrophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate
CID 21490821
Methyl 4-[2-(methoxycarbonylamino)-2-oxoethyl]-2-methyl-6-nitro-1,3-dioxoisoquinoline-4-carboxylate
CID 10318398
methyl 2-methyl-6-nitro-1,3-dioxo-4H-isoquinoline-4-carboxylate
CID 10356179
Methyl 4-(2-amino-2-oxoethyl)-2-methyl-6-nitro-1,3-dioxoisoquinoline-4-carboxylate
CID 10427048

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(4-ethoxycarbonyl-2-methoxy-6-nitro-1,3-dioxoisoquinolin-4-yl)propanedioate?
The IUPAC name of diethyl 2-(4-ethoxycarbonyl-2-methoxy-6-nitro-1,3-dioxoisoquinolin-4-yl)propanedioate (CID 134850773) is diethyl 2-(4-ethoxycarbonyl-2-methoxy-6-nitro-1,3-dioxoisoquinolin-4-yl)propanedioate.
What is the SMILES notation for diethyl 2-(4-ethoxycarbonyl-2-methoxy-6-nitro-1,3-dioxoisoquinolin-4-yl)propanedioate?
The canonical SMILES for diethyl 2-(4-ethoxycarbonyl-2-methoxy-6-nitro-1,3-dioxoisoquinolin-4-yl)propanedioate is CCOC(=O)C(C(=O)OCC)C1(C(=O)OCC)C(=O)N(OC)C(=O)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of diethyl 2-(4-ethoxycarbonyl-2-methoxy-6-nitro-1,3-dioxoisoquinolin-4-yl)propanedioate?
The InChIKey is WBPKAISCHMCOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O11/c1-5-31-16(24)14(17(25)32-6-2)20(19(27)33-7-3)13-10-11(22(28)29)8-9-12(13)15(23)21(30-4)18(20)26/h8-10,14H,5-7H2,1-4H3.
What are the key properties of diethyl 2-(4-ethoxycarbonyl-2-methoxy-6-nitro-1,3-dioxoisoquinolin-4-yl)propanedioate?
diethyl 2-(4-ethoxycarbonyl-2-methoxy-6-nitro-1,3-dioxoisoquinolin-4-yl)propanedioate has a molecular weight of 466.40 g/mol, XLogP of 0.68, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(4-ethoxycarbonyl-2-methoxy-6-nitro-1,3-dioxoisoquinolin-4-yl)propanedioate is sourced from PubChem (CID 134850773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).