1-O-ethyl 4-O-methyl (E)-2-(4-nitroanilino)but-2-enedioate

C13H14N2O6 — CID 135053248

IUPAC1-O-ethyl 4-O-methyl (E)-2-(4-nitroanilino)but-2-enedioate
SMILESCCOC(=O)/C(=C\C(=O)OC)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H14N2O6/c1-3-21-13(17)11(8-12(16)20-2)14-9-4-6-10(7-5-9)15(18)19/h4-8,14H,3H2,1-2H3/b11-8+
InChIKeyXVIRWYKRWQFMHP-DHZHZOJOSA-N
MW294.26 g/mol
LogP1.63
Rot. Bonds6

About 1-O-ethyl 4-O-methyl (E)-2-(4-nitroanilino)but-2-enedioate

1-O-ethyl 4-O-methyl (E)-2-(4-nitroanilino)but-2-enedioate (PubChem CID 135053248) has the molecular formula C13H14N2O6 and a molecular weight of 294.26 g/mol. Its IUPAC name is 1-O-ethyl 4-O-methyl (E)-2-(4-nitroanilino)but-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-methyl (E)-2-(4-nitroanilino)but-2-enedioate
PubChem CID135053248
Molecular FormulaC13H14N2O6
Molecular Weight294.26 g/mol
Exact Mass294.09
IUPAC Name1-O-ethyl 4-O-methyl (E)-2-(4-nitroanilino)but-2-enedioate
SMILESCCOC(=O)/C(=C\C(=O)OC)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H14N2O6/c1-3-21-13(17)11(8-12(16)20-2)14-9-4-6-10(7-5-9)15(18)19/h4-8,14H,3H2,1-2H3/b11-8+
InChIKeyXVIRWYKRWQFMHP-DHZHZOJOSA-N
XLogP1.63
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 51.63
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

Glycine, N-(m-nitrophenyl)-, ethyl ester
CID 19172
2-(Ethoxycarbonyl)-3-methylquinoxalinediium-1,4-diolate
CID 404277
N-(4-Nitrophenyl)glycine ethyl ester
CID 19173
ethyl (E)-4-(3-nitroanilino)-4-oxobut-2-enoate
CID 2140300
CID 2207896
CID 2207896
[2-(3-Nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate
CID 2358036
1-O-ethyl 4-O-[2-(4-nitroanilino)-2-oxoethyl] (E)-but-2-enedioate
CID 6393890
methyl (Z)-4-(3-nitroanilino)-4-oxobut-2-enoate
CID 12005927
(Z)-3-(3,4-Difluoro-phenylamino)-2-nitro-acrylic acid ethyl ester
CID 1606223
Ethyl 3-(4-fluoroanilino)-2-nitroacrylate
CID 6079906
4-Anilinofuran-2(5H)-one
CID 89645
ethyl (2Z)-2-nitro-3-(phenylamino)prop-2-enoate
CID 5200206

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-methyl (E)-2-(4-nitroanilino)but-2-enedioate?
The IUPAC name of 1-O-ethyl 4-O-methyl (E)-2-(4-nitroanilino)but-2-enedioate (CID 135053248) is 1-O-ethyl 4-O-methyl (E)-2-(4-nitroanilino)but-2-enedioate.
What is the SMILES notation for 1-O-ethyl 4-O-methyl (E)-2-(4-nitroanilino)but-2-enedioate?
The canonical SMILES for 1-O-ethyl 4-O-methyl (E)-2-(4-nitroanilino)but-2-enedioate is CCOC(=O)/C(=C\C(=O)OC)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-O-ethyl 4-O-methyl (E)-2-(4-nitroanilino)but-2-enedioate?
The InChIKey is XVIRWYKRWQFMHP-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H14N2O6/c1-3-21-13(17)11(8-12(16)20-2)14-9-4-6-10(7-5-9)15(18)19/h4-8,14H,3H2,1-2H3/b11-8+.
What are the key properties of 1-O-ethyl 4-O-methyl (E)-2-(4-nitroanilino)but-2-enedioate?
1-O-ethyl 4-O-methyl (E)-2-(4-nitroanilino)but-2-enedioate has a molecular weight of 294.26 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-methyl (E)-2-(4-nitroanilino)but-2-enedioate is sourced from PubChem (CID 135053248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).