diethyl (E)-2-(4-nitroanilino)but-2-enedioate

C14H16N2O6 — CID 5466543

IUPACdiethyl (E)-2-(4-nitroanilino)but-2-enedioate
SMILESCCOC(=O)/C=C(/Nc1ccc([N+](=O)[O-])cc1)C(=O)OCC
InChIInChI=1S/C14H16N2O6/c1-3-21-13(17)9-12(14(18)22-4-2)15-10-5-7-11(8-6-10)16(19)20/h5-9,15H,3-4H2,1-2H3/b12-9+
InChIKeySMPAVBDBUDQUEC-FMIVXFBMSA-N
MW308.29 g/mol
LogP2.02
Rot. Bonds7

About diethyl (E)-2-(4-nitroanilino)but-2-enedioate

diethyl (E)-2-(4-nitroanilino)but-2-enedioate (PubChem CID 5466543) has the molecular formula C14H16N2O6 and a molecular weight of 308.29 g/mol. Its IUPAC name is diethyl (E)-2-(4-nitroanilino)but-2-enedioate.

Molecular Properties

Compound Namediethyl (E)-2-(4-nitroanilino)but-2-enedioate
PubChem CID5466543
Molecular FormulaC14H16N2O6
Molecular Weight308.29 g/mol
Exact Mass308.10
IUPAC Namediethyl (E)-2-(4-nitroanilino)but-2-enedioate
SMILESCCOC(=O)/C=C(/Nc1ccc([N+](=O)[O-])cc1)C(=O)OCC
InChIInChI=1S/C14H16N2O6/c1-3-21-13(17)9-12(14(18)22-4-2)15-10-5-7-11(8-6-10)16(19)20/h5-9,15H,3-4H2,1-2H3/b12-9+
InChIKeySMPAVBDBUDQUEC-FMIVXFBMSA-N
XLogP2.02
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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 (E)-2-(4-nitroanilino)but-2-enedioate?
The IUPAC name of diethyl (E)-2-(4-nitroanilino)but-2-enedioate (CID 5466543) is diethyl (E)-2-(4-nitroanilino)but-2-enedioate.
What is the SMILES notation for diethyl (E)-2-(4-nitroanilino)but-2-enedioate?
The canonical SMILES for diethyl (E)-2-(4-nitroanilino)but-2-enedioate is CCOC(=O)/C=C(/Nc1ccc([N+](=O)[O-])cc1)C(=O)OCC.
What is the InChIKey of diethyl (E)-2-(4-nitroanilino)but-2-enedioate?
The InChIKey is SMPAVBDBUDQUEC-FMIVXFBMSA-N. The full InChI is InChI=1S/C14H16N2O6/c1-3-21-13(17)9-12(14(18)22-4-2)15-10-5-7-11(8-6-10)16(19)20/h5-9,15H,3-4H2,1-2H3/b12-9+.
What are the key properties of diethyl (E)-2-(4-nitroanilino)but-2-enedioate?
diethyl (E)-2-(4-nitroanilino)but-2-enedioate has a molecular weight of 308.29 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E)-2-(4-nitroanilino)but-2-enedioate is sourced from PubChem (CID 5466543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).