diethyl 2-[[(4-nitroisoquinolin-1-yl)amino]methylidene]propanedioate

C17H17N3O6 — CID 13392313

IUPACdiethyl 2-[[(4-nitroisoquinolin-1-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ncc([N+](=O)[O-])c2ccccc12)C(=O)OCC
InChIInChI=1S/C17H17N3O6/c1-3-25-16(21)13(17(22)26-4-2)9-18-15-12-8-6-5-7-11(12)14(10-19-15)20(23)24/h5-10H,3-4H2,1-2H3,(H,18,19)
InChIKeyAUINGRNJKQFTEH-UHFFFAOYSA-N
MW359.34 g/mol
LogP2.57
Rot. Bonds7

About diethyl 2-[[(4-nitroisoquinolin-1-yl)amino]methylidene]propanedioate

diethyl 2-[[(4-nitroisoquinolin-1-yl)amino]methylidene]propanedioate (PubChem CID 13392313) has the molecular formula C17H17N3O6 and a molecular weight of 359.34 g/mol. Its IUPAC name is diethyl 2-[[(4-nitroisoquinolin-1-yl)amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(4-nitroisoquinolin-1-yl)amino]methylidene]propanedioate
PubChem CID13392313
Molecular FormulaC17H17N3O6
Molecular Weight359.34 g/mol
Exact Mass359.11
IUPAC Namediethyl 2-[[(4-nitroisoquinolin-1-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ncc([N+](=O)[O-])c2ccccc12)C(=O)OCC
InChIInChI=1S/C17H17N3O6/c1-3-25-16(21)13(17(22)26-4-2)9-18-15-12-8-6-5-7-11(12)14(10-19-15)20(23)24/h5-10H,3-4H2,1-2H3,(H,18,19)
InChIKeyAUINGRNJKQFTEH-UHFFFAOYSA-N
XLogP2.57
TPSA120.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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-[[(4-nitroisoquinolin-1-yl)amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[(4-nitroisoquinolin-1-yl)amino]methylidene]propanedioate (CID 13392313) is diethyl 2-[[(4-nitroisoquinolin-1-yl)amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[(4-nitroisoquinolin-1-yl)amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[(4-nitroisoquinolin-1-yl)amino]methylidene]propanedioate is CCOC(=O)C(=CNc1ncc([N+](=O)[O-])c2ccccc12)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(4-nitroisoquinolin-1-yl)amino]methylidene]propanedioate?
The InChIKey is AUINGRNJKQFTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O6/c1-3-25-16(21)13(17(22)26-4-2)9-18-15-12-8-6-5-7-11(12)14(10-19-15)20(23)24/h5-10H,3-4H2,1-2H3,(H,18,19).
What are the key properties of diethyl 2-[[(4-nitroisoquinolin-1-yl)amino]methylidene]propanedioate?
diethyl 2-[[(4-nitroisoquinolin-1-yl)amino]methylidene]propanedioate has a molecular weight of 359.34 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(4-nitroisoquinolin-1-yl)amino]methylidene]propanedioate is sourced from PubChem (CID 13392313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).