ethyl (Z)-3-(4-fluoroanilino)-2-nitroprop-2-enoate

C11H11FN2O4 — CID 6079906

IUPACethyl (Z)-3-(4-fluoroanilino)-2-nitroprop-2-enoate
SMILESCCOC(=O)/C(=C/Nc1ccc(F)cc1)[N+](=O)[O-]
InChIInChI=1S/C11H11FN2O4/c1-2-18-11(15)10(14(16)17)7-13-9-5-3-8(12)4-6-9/h3-7,13H,2H2,1H3/b10-7-
InChIKeyFCXJOYZIBGLMGI-YFHOEESVSA-N
MW254.22 g/mol
LogP1.92
Rot. Bonds5

About ethyl (Z)-3-(4-fluoroanilino)-2-nitroprop-2-enoate

ethyl (Z)-3-(4-fluoroanilino)-2-nitroprop-2-enoate (PubChem CID 6079906) has the molecular formula C11H11FN2O4 and a molecular weight of 254.22 g/mol. Its IUPAC name is ethyl (Z)-3-(4-fluoroanilino)-2-nitroprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(4-fluoroanilino)-2-nitroprop-2-enoate
PubChem CID6079906
Molecular FormulaC11H11FN2O4
Molecular Weight254.22 g/mol
Exact Mass254.07
IUPAC Nameethyl (Z)-3-(4-fluoroanilino)-2-nitroprop-2-enoate
SMILESCCOC(=O)/C(=C/Nc1ccc(F)cc1)[N+](=O)[O-]
InChIInChI=1S/C11H11FN2O4/c1-2-18-11(15)10(14(16)17)7-13-9-5-3-8(12)4-6-9/h3-7,13H,2H2,1H3/b10-7-
InChIKeyFCXJOYZIBGLMGI-YFHOEESVSA-N
XLogP1.92
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.22
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 ethyl (Z)-3-(4-fluoroanilino)-2-nitroprop-2-enoate?
The IUPAC name of ethyl (Z)-3-(4-fluoroanilino)-2-nitroprop-2-enoate (CID 6079906) is ethyl (Z)-3-(4-fluoroanilino)-2-nitroprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(4-fluoroanilino)-2-nitroprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(4-fluoroanilino)-2-nitroprop-2-enoate is CCOC(=O)/C(=C/Nc1ccc(F)cc1)[N+](=O)[O-].
What is the InChIKey of ethyl (Z)-3-(4-fluoroanilino)-2-nitroprop-2-enoate?
The InChIKey is FCXJOYZIBGLMGI-YFHOEESVSA-N. The full InChI is InChI=1S/C11H11FN2O4/c1-2-18-11(15)10(14(16)17)7-13-9-5-3-8(12)4-6-9/h3-7,13H,2H2,1H3/b10-7-.
What are the key properties of ethyl (Z)-3-(4-fluoroanilino)-2-nitroprop-2-enoate?
ethyl (Z)-3-(4-fluoroanilino)-2-nitroprop-2-enoate has a molecular weight of 254.22 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(4-fluoroanilino)-2-nitroprop-2-enoate is sourced from PubChem (CID 6079906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).