dimethyl (E)-2-(5-fluoro-2-methyl-3-nitroanilino)but-2-enedioate

C13H13FN2O6 — CID 168567542

IUPACdimethyl (E)-2-(5-fluoro-2-methyl-3-nitroanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(F)cc([N+](=O)[O-])c1C)C(=O)OC
InChIInChI=1S/C13H13FN2O6/c1-7-9(4-8(14)5-11(7)16(19)20)15-10(13(18)22-3)6-12(17)21-2/h4-6,15H,1-3H3/b10-6+
InChIKeyZGKZIRGCOQLAJD-UXBLZVDNSA-N
MW312.25 g/mol
LogP1.68
Rot. Bonds5

About dimethyl (E)-2-(5-fluoro-2-methyl-3-nitroanilino)but-2-enedioate

dimethyl (E)-2-(5-fluoro-2-methyl-3-nitroanilino)but-2-enedioate (PubChem CID 168567542) has the molecular formula C13H13FN2O6 and a molecular weight of 312.25 g/mol. Its IUPAC name is dimethyl (E)-2-(5-fluoro-2-methyl-3-nitroanilino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(5-fluoro-2-methyl-3-nitroanilino)but-2-enedioate
PubChem CID168567542
Molecular FormulaC13H13FN2O6
Molecular Weight312.25 g/mol
Exact Mass312.08
IUPAC Namedimethyl (E)-2-(5-fluoro-2-methyl-3-nitroanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(F)cc([N+](=O)[O-])c1C)C(=O)OC
InChIInChI=1S/C13H13FN2O6/c1-7-9(4-8(14)5-11(7)16(19)20)15-10(13(18)22-3)6-12(17)21-2/h4-6,15H,1-3H3/b10-6+
InChIKeyZGKZIRGCOQLAJD-UXBLZVDNSA-N
XLogP1.68
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 51.68
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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Related Compounds

dimethyl (E)-2-(4-fluoro-2-methyl-6-nitroanilino)but-2-enedioate
CID 168568242
dimethyl (E)-2-(5-methoxy-2-nitroanilino)but-2-enedioate
CID 168569594
dimethyl (E)-2-[2-chloro-3-nitro-5-(trifluoromethyl)anilino]but-2-enedioate
CID 168567278
dimethyl (E)-2-(3-bromo-5-fluoro-2-iodoanilino)but-2-enedioate
CID 168567557
dimethyl (E)-2-(4-fluoro-2,6-dimethylanilino)but-2-enedioate
CID 168569489
dimethyl (E)-2-[4-nitro-2-(trifluoromethyl)anilino]but-2-enedioate
CID 168565889
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-nitrobenzoic acid
CID 168566950
4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-nitrobenzenesulfonic acid
CID 168566831
dimethyl (E)-2-(2-acetamido-4,5-dimethylanilino)but-2-enedioate
CID 168566046
dimethyl (E)-2-(2-bromo-4-fluoro-5-methylanilino)but-2-enedioate
CID 168566987
2-cyano-N-(5-fluoro-2-methyl-3-nitrophenyl)acetamide
CID 168523564
dimethyl (E)-2-(2,6-difluoro-4-methylanilino)but-2-enedioate
CID 168569894

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(5-fluoro-2-methyl-3-nitroanilino)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(5-fluoro-2-methyl-3-nitroanilino)but-2-enedioate (CID 168567542) is dimethyl (E)-2-(5-fluoro-2-methyl-3-nitroanilino)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(5-fluoro-2-methyl-3-nitroanilino)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(5-fluoro-2-methyl-3-nitroanilino)but-2-enedioate is COC(=O)/C=C(/Nc1cc(F)cc([N+](=O)[O-])c1C)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-(5-fluoro-2-methyl-3-nitroanilino)but-2-enedioate?
The InChIKey is ZGKZIRGCOQLAJD-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H13FN2O6/c1-7-9(4-8(14)5-11(7)16(19)20)15-10(13(18)22-3)6-12(17)21-2/h4-6,15H,1-3H3/b10-6+.
What are the key properties of dimethyl (E)-2-(5-fluoro-2-methyl-3-nitroanilino)but-2-enedioate?
dimethyl (E)-2-(5-fluoro-2-methyl-3-nitroanilino)but-2-enedioate has a molecular weight of 312.25 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(5-fluoro-2-methyl-3-nitroanilino)but-2-enedioate is sourced from PubChem (CID 168567542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).