diethyl propanedioate;2-[[(2-nitro-1-phenylethyl)amino]methylidene]propanedioic acid

C19H24N2O10 — CID 68898292

IUPACdiethyl propanedioate;2-[[(2-nitro-1-phenylethyl)amino]methylidene]propanedioic acid
SMILESCCOC(=O)CC(=O)OCC.O=C(O)C(=CNC(C[N+](=O)[O-])c1ccccc1)C(=O)O
InChIInChI=1S/C12H12N2O6.C7H12O4/c15-11(16)9(12(17)18)6-13-10(7-14(19)20)8-4-2-1-3-5-8;1-3-10-6(8)5-7(9)11-4-2/h1-6,10,13H,7H2,(H,15,16)(H,17,18);3-5H2,1-2H3
InChIKeyYMBCFKFZXMQZPC-UHFFFAOYSA-N
MW440.41 g/mol
LogP1.15
Rot. Bonds11

About diethyl propanedioate;2-[[(2-nitro-1-phenylethyl)amino]methylidene]propanedioic acid

diethyl propanedioate;2-[[(2-nitro-1-phenylethyl)amino]methylidene]propanedioic acid (PubChem CID 68898292) has the molecular formula C19H24N2O10 and a molecular weight of 440.41 g/mol. Its IUPAC name is diethyl propanedioate;2-[[(2-nitro-1-phenylethyl)amino]methylidene]propanedioic acid.

Molecular Properties

Compound Namediethyl propanedioate;2-[[(2-nitro-1-phenylethyl)amino]methylidene]propanedioic acid
PubChem CID68898292
Molecular FormulaC19H24N2O10
Molecular Weight440.41 g/mol
Exact Mass440.14
IUPAC Namediethyl propanedioate;2-[[(2-nitro-1-phenylethyl)amino]methylidene]propanedioic acid
SMILESCCOC(=O)CC(=O)OCC.O=C(O)C(=CNC(C[N+](=O)[O-])c1ccccc1)C(=O)O
InChIInChI=1S/C12H12N2O6.C7H12O4/c15-11(16)9(12(17)18)6-13-10(7-14(19)20)8-4-2-1-3-5-8;1-3-10-6(8)5-7(9)11-4-2/h1-6,10,13H,7H2,(H,15,16)(H,17,18);3-5H2,1-2H3
InChIKeyYMBCFKFZXMQZPC-UHFFFAOYSA-N
XLogP1.15
TPSA182.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 propanedioate;2-[[(2-nitro-1-phenylethyl)amino]methylidene]propanedioic acid?
The IUPAC name of diethyl propanedioate;2-[[(2-nitro-1-phenylethyl)amino]methylidene]propanedioic acid (CID 68898292) is diethyl propanedioate;2-[[(2-nitro-1-phenylethyl)amino]methylidene]propanedioic acid.
What is the SMILES notation for diethyl propanedioate;2-[[(2-nitro-1-phenylethyl)amino]methylidene]propanedioic acid?
The canonical SMILES for diethyl propanedioate;2-[[(2-nitro-1-phenylethyl)amino]methylidene]propanedioic acid is CCOC(=O)CC(=O)OCC.O=C(O)C(=CNC(C[N+](=O)[O-])c1ccccc1)C(=O)O.
What is the InChIKey of diethyl propanedioate;2-[[(2-nitro-1-phenylethyl)amino]methylidene]propanedioic acid?
The InChIKey is YMBCFKFZXMQZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O6.C7H12O4/c15-11(16)9(12(17)18)6-13-10(7-14(19)20)8-4-2-1-3-5-8;1-3-10-6(8)5-7(9)11-4-2/h1-6,10,13H,7H2,(H,15,16)(H,17,18);3-5H2,1-2H3.
What are the key properties of diethyl propanedioate;2-[[(2-nitro-1-phenylethyl)amino]methylidene]propanedioic acid?
diethyl propanedioate;2-[[(2-nitro-1-phenylethyl)amino]methylidene]propanedioic acid has a molecular weight of 440.41 g/mol, XLogP of 1.15, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl propanedioate;2-[[(2-nitro-1-phenylethyl)amino]methylidene]propanedioic acid is sourced from PubChem (CID 68898292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).