dimethyl (E)-2-[4-iodo-2-nitro-6-(trifluoromethoxy)anilino]but-2-enedioate

C13H10F3IN2O7 — CID 168567920

IUPACdimethyl (E)-2-[4-iodo-2-nitro-6-(trifluoromethoxy)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1c(OC(F)(F)F)cc(I)cc1[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C13H10F3IN2O7/c1-24-10(20)5-7(12(21)25-2)18-11-8(19(22)23)3-6(17)4-9(11)26-13(14,15)16/h3-5,18H,1-2H3/b7-5+
InChIKeyVZZLMPNWEDFZTR-FNORWQNLSA-N
MW490.13 g/mol
LogP2.74
Rot. Bonds6

About dimethyl (E)-2-[4-iodo-2-nitro-6-(trifluoromethoxy)anilino]but-2-enedioate

dimethyl (E)-2-[4-iodo-2-nitro-6-(trifluoromethoxy)anilino]but-2-enedioate (PubChem CID 168567920) has the molecular formula C13H10F3IN2O7 and a molecular weight of 490.13 g/mol. Its IUPAC name is dimethyl (E)-2-[4-iodo-2-nitro-6-(trifluoromethoxy)anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[4-iodo-2-nitro-6-(trifluoromethoxy)anilino]but-2-enedioate
PubChem CID168567920
Molecular FormulaC13H10F3IN2O7
Molecular Weight490.13 g/mol
Exact Mass489.95
IUPAC Namedimethyl (E)-2-[4-iodo-2-nitro-6-(trifluoromethoxy)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1c(OC(F)(F)F)cc(I)cc1[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C13H10F3IN2O7/c1-24-10(20)5-7(12(21)25-2)18-11-8(19(22)23)3-6(17)4-9(11)26-13(14,15)16/h3-5,18H,1-2H3/b7-5+
InChIKeyVZZLMPNWEDFZTR-FNORWQNLSA-N
XLogP2.74
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.13
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-[2,4-dibromo-6-(trifluoromethoxy)anilino]but-2-enedioate
CID 168568738
dimethyl (E)-2-(4-fluoro-2-methyl-6-nitroanilino)but-2-enedioate
CID 168568242
dimethyl (E)-2-[2-chloro-3-nitro-5-(trifluoromethyl)anilino]but-2-enedioate
CID 168567278
dimethyl (E)-2-(5-fluoro-2-methyl-3-nitroanilino)but-2-enedioate
CID 168567542
dimethyl (E)-2-[3-iodo-5-(trifluoromethyl)anilino]but-2-enedioate
CID 168567027
dimethyl (E)-2-[2-(hydroxymethyl)-6-nitroanilino]but-2-enedioate
CID 168569922
dimethyl (E)-2-(5-methoxy-2-nitroanilino)but-2-enedioate
CID 168569594
dimethyl (E)-2-[4-nitro-2-(trifluoromethyl)anilino]but-2-enedioate
CID 168565889
dimethyl (E)-2-(3-ethoxy-4-nitroanilino)but-2-enedioate
CID 168567466
dimethyl (E)-2-[(5-nitro-2,1,3-benzoxadiazol-4-yl)amino]but-2-enedioate
CID 168567266
4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-nitrobenzenesulfonic acid
CID 168566831
dimethyl (E)-2-(4-fluoro-2,6-dimethylanilino)but-2-enedioate
CID 168569489

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[4-iodo-2-nitro-6-(trifluoromethoxy)anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[4-iodo-2-nitro-6-(trifluoromethoxy)anilino]but-2-enedioate (CID 168567920) is dimethyl (E)-2-[4-iodo-2-nitro-6-(trifluoromethoxy)anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[4-iodo-2-nitro-6-(trifluoromethoxy)anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[4-iodo-2-nitro-6-(trifluoromethoxy)anilino]but-2-enedioate is COC(=O)/C=C(/Nc1c(OC(F)(F)F)cc(I)cc1[N+](=O)[O-])C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[4-iodo-2-nitro-6-(trifluoromethoxy)anilino]but-2-enedioate?
The InChIKey is VZZLMPNWEDFZTR-FNORWQNLSA-N. The full InChI is InChI=1S/C13H10F3IN2O7/c1-24-10(20)5-7(12(21)25-2)18-11-8(19(22)23)3-6(17)4-9(11)26-13(14,15)16/h3-5,18H,1-2H3/b7-5+.
What are the key properties of dimethyl (E)-2-[4-iodo-2-nitro-6-(trifluoromethoxy)anilino]but-2-enedioate?
dimethyl (E)-2-[4-iodo-2-nitro-6-(trifluoromethoxy)anilino]but-2-enedioate has a molecular weight of 490.13 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[4-iodo-2-nitro-6-(trifluoromethoxy)anilino]but-2-enedioate is sourced from PubChem (CID 168567920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).