dimethyl (E)-2-(4-fluoro-2-methyl-6-nitroanilino)but-2-enedioate

C13H13FN2O6 — CID 168568242

IUPACdimethyl (E)-2-(4-fluoro-2-methyl-6-nitroanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1c(C)cc(F)cc1[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C13H13FN2O6/c1-7-4-8(14)5-10(16(19)20)12(7)15-9(13(18)22-3)6-11(17)21-2/h4-6,15H,1-3H3/b9-6+
InChIKeyJZEFSXXRFRJXRX-RMKNXTFCSA-N
MW312.25 g/mol
LogP1.68
Rot. Bonds5

About dimethyl (E)-2-(4-fluoro-2-methyl-6-nitroanilino)but-2-enedioate

dimethyl (E)-2-(4-fluoro-2-methyl-6-nitroanilino)but-2-enedioate (PubChem CID 168568242) has the molecular formula C13H13FN2O6 and a molecular weight of 312.25 g/mol. Its IUPAC name is dimethyl (E)-2-(4-fluoro-2-methyl-6-nitroanilino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(4-fluoro-2-methyl-6-nitroanilino)but-2-enedioate
PubChem CID168568242
Molecular FormulaC13H13FN2O6
Molecular Weight312.25 g/mol
Exact Mass312.08
IUPAC Namedimethyl (E)-2-(4-fluoro-2-methyl-6-nitroanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1c(C)cc(F)cc1[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C13H13FN2O6/c1-7-4-8(14)5-10(16(19)20)12(7)15-9(13(18)22-3)6-11(17)21-2/h4-6,15H,1-3H3/b9-6+
InChIKeyJZEFSXXRFRJXRX-RMKNXTFCSA-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'}

Analyze dimethyl (E)-2-(4-fluoro-2-methyl-6-nitroanilino)but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl (E)-2-(4-fluoro-2,6-dimethylanilino)but-2-enedioate
CID 168569489
dimethyl (E)-2-(5-fluoro-2-methyl-3-nitroanilino)but-2-enedioate
CID 168567542
(4-fluoro-2-methyl-6-nitrophenyl)thiourea
CID 169356144
dimethyl (E)-2-[4-iodo-2-nitro-6-(trifluoromethoxy)anilino]but-2-enedioate
CID 168567920
dimethyl (E)-2-(2,6-difluoro-4-methylanilino)but-2-enedioate
CID 168569894
dimethyl (E)-2-[2-(hydroxymethyl)-6-nitroanilino]but-2-enedioate
CID 168569922
dimethyl (E)-2-[(5-nitro-2,1,3-benzoxadiazol-4-yl)amino]but-2-enedioate
CID 168567266
dimethyl (E)-2-(5-methoxy-2-nitroanilino)but-2-enedioate
CID 168569594
2-bromo-6-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-3-fluoro-5-methylbenzoic acid
CID 168566974
dimethyl (E)-2-[2-chloro-3-nitro-5-(trifluoromethyl)anilino]but-2-enedioate
CID 168567278
4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-nitrobenzenesulfonic acid
CID 168566831
methyl 4-fluoro-2-methyl-6-nitrobenzoate
CID 134647711

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(4-fluoro-2-methyl-6-nitroanilino)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(4-fluoro-2-methyl-6-nitroanilino)but-2-enedioate (CID 168568242) is dimethyl (E)-2-(4-fluoro-2-methyl-6-nitroanilino)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(4-fluoro-2-methyl-6-nitroanilino)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(4-fluoro-2-methyl-6-nitroanilino)but-2-enedioate is COC(=O)/C=C(/Nc1c(C)cc(F)cc1[N+](=O)[O-])C(=O)OC.
What is the InChIKey of dimethyl (E)-2-(4-fluoro-2-methyl-6-nitroanilino)but-2-enedioate?
The InChIKey is JZEFSXXRFRJXRX-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H13FN2O6/c1-7-4-8(14)5-10(16(19)20)12(7)15-9(13(18)22-3)6-11(17)21-2/h4-6,15H,1-3H3/b9-6+.
What are the key properties of dimethyl (E)-2-(4-fluoro-2-methyl-6-nitroanilino)but-2-enedioate?
dimethyl (E)-2-(4-fluoro-2-methyl-6-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-(4-fluoro-2-methyl-6-nitroanilino)but-2-enedioate is sourced from PubChem (CID 168568242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).