diethyl 2-[(4-fluoro-3-nitroanilino)methylidene]propanedioate

C14H15FN2O6 — CID 51056325

IUPACdiethyl 2-[(4-fluoro-3-nitroanilino)methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc(F)c([N+](=O)[O-])c1)C(=O)OCC
InChIInChI=1S/C14H15FN2O6/c1-3-22-13(18)10(14(19)23-4-2)8-16-9-5-6-11(15)12(7-9)17(20)21/h5-8,16H,3-4H2,1-2H3
InChIKeyFYCUKIFAMXNOBX-UHFFFAOYSA-N
MW326.28 g/mol
LogP2.16
Rot. Bonds7

About diethyl 2-[(4-fluoro-3-nitroanilino)methylidene]propanedioate

diethyl 2-[(4-fluoro-3-nitroanilino)methylidene]propanedioate (PubChem CID 51056325) has the molecular formula C14H15FN2O6 and a molecular weight of 326.28 g/mol. Its IUPAC name is diethyl 2-[(4-fluoro-3-nitroanilino)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(4-fluoro-3-nitroanilino)methylidene]propanedioate
PubChem CID51056325
Molecular FormulaC14H15FN2O6
Molecular Weight326.28 g/mol
Exact Mass326.09
IUPAC Namediethyl 2-[(4-fluoro-3-nitroanilino)methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc(F)c([N+](=O)[O-])c1)C(=O)OCC
InChIInChI=1S/C14H15FN2O6/c1-3-22-13(18)10(14(19)23-4-2)8-16-9-5-6-11(15)12(7-9)17(20)21/h5-8,16H,3-4H2,1-2H3
InChIKeyFYCUKIFAMXNOBX-UHFFFAOYSA-N
XLogP2.16
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 52.16
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-[(4-fluoro-3-nitroanilino)methylidene]propanedioate?
The IUPAC name of diethyl 2-[(4-fluoro-3-nitroanilino)methylidene]propanedioate (CID 51056325) is diethyl 2-[(4-fluoro-3-nitroanilino)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(4-fluoro-3-nitroanilino)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[(4-fluoro-3-nitroanilino)methylidene]propanedioate is CCOC(=O)C(=CNc1ccc(F)c([N+](=O)[O-])c1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(4-fluoro-3-nitroanilino)methylidene]propanedioate?
The InChIKey is FYCUKIFAMXNOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O6/c1-3-22-13(18)10(14(19)23-4-2)8-16-9-5-6-11(15)12(7-9)17(20)21/h5-8,16H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[(4-fluoro-3-nitroanilino)methylidene]propanedioate?
diethyl 2-[(4-fluoro-3-nitroanilino)methylidene]propanedioate has a molecular weight of 326.28 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(4-fluoro-3-nitroanilino)methylidene]propanedioate is sourced from PubChem (CID 51056325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).