diethyl 2-[[[(E)-2-nitro-1-phenylethenyl]amino]methylidene]propanedioate

C16H18N2O6 — CID 59822679

IUPACdiethyl 2-[[[(E)-2-nitro-1-phenylethenyl]amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CN/C(=C/[N+](=O)[O-])c1ccccc1)C(=O)OCC
InChIInChI=1S/C16H18N2O6/c1-3-23-15(19)13(16(20)24-4-2)10-17-14(11-18(21)22)12-8-6-5-7-9-12/h5-11,17H,3-4H2,1-2H3/b14-11+
InChIKeyFDUDFRVBBJEEMC-SDNWHVSQSA-N
MW334.33 g/mol
LogP1.86
Rot. Bonds8

About diethyl 2-[[[(E)-2-nitro-1-phenylethenyl]amino]methylidene]propanedioate

diethyl 2-[[[(E)-2-nitro-1-phenylethenyl]amino]methylidene]propanedioate (PubChem CID 59822679) has the molecular formula C16H18N2O6 and a molecular weight of 334.33 g/mol. Its IUPAC name is diethyl 2-[[[(E)-2-nitro-1-phenylethenyl]amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[[(E)-2-nitro-1-phenylethenyl]amino]methylidene]propanedioate
PubChem CID59822679
Molecular FormulaC16H18N2O6
Molecular Weight334.33 g/mol
Exact Mass334.12
IUPAC Namediethyl 2-[[[(E)-2-nitro-1-phenylethenyl]amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CN/C(=C/[N+](=O)[O-])c1ccccc1)C(=O)OCC
InChIInChI=1S/C16H18N2O6/c1-3-23-15(19)13(16(20)24-4-2)10-17-14(11-18(21)22)12-8-6-5-7-9-12/h5-11,17H,3-4H2,1-2H3/b14-11+
InChIKeyFDUDFRVBBJEEMC-SDNWHVSQSA-N
XLogP1.86
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[[(E)-2-nitro-1-phenylethenyl]amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[[(E)-2-nitro-1-phenylethenyl]amino]methylidene]propanedioate (CID 59822679) is diethyl 2-[[[(E)-2-nitro-1-phenylethenyl]amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[[(E)-2-nitro-1-phenylethenyl]amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[[(E)-2-nitro-1-phenylethenyl]amino]methylidene]propanedioate is CCOC(=O)C(=CN/C(=C/[N+](=O)[O-])c1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[[(E)-2-nitro-1-phenylethenyl]amino]methylidene]propanedioate?
The InChIKey is FDUDFRVBBJEEMC-SDNWHVSQSA-N. The full InChI is InChI=1S/C16H18N2O6/c1-3-23-15(19)13(16(20)24-4-2)10-17-14(11-18(21)22)12-8-6-5-7-9-12/h5-11,17H,3-4H2,1-2H3/b14-11+.
What are the key properties of diethyl 2-[[[(E)-2-nitro-1-phenylethenyl]amino]methylidene]propanedioate?
diethyl 2-[[[(E)-2-nitro-1-phenylethenyl]amino]methylidene]propanedioate has a molecular weight of 334.33 g/mol, XLogP of 1.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[[(E)-2-nitro-1-phenylethenyl]amino]methylidene]propanedioate is sourced from PubChem (CID 59822679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).