1-O-ethyl 4-O-[2-(4-nitroanilino)-2-oxoethyl] (E)-but-2-enedioate

C14H14N2O7 — CID 6393890

IUPAC1-O-ethyl 4-O-[2-(4-nitroanilino)-2-oxoethyl] (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H14N2O7/c1-2-22-13(18)7-8-14(19)23-9-12(17)15-10-3-5-11(6-4-10)16(20)21/h3-8H,2,9H2,1H3,(H,15,17)/b8-7+
InChIKeyVQQFAUPTYQPPHA-BQYQJAHWSA-N
MW322.27 g/mol
LogP1.20
Rot. Bonds7

About 1-O-ethyl 4-O-[2-(4-nitroanilino)-2-oxoethyl] (E)-but-2-enedioate

1-O-ethyl 4-O-[2-(4-nitroanilino)-2-oxoethyl] (E)-but-2-enedioate (PubChem CID 6393890) has the molecular formula C14H14N2O7 and a molecular weight of 322.27 g/mol. Its IUPAC name is 1-O-ethyl 4-O-[2-(4-nitroanilino)-2-oxoethyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-[2-(4-nitroanilino)-2-oxoethyl] (E)-but-2-enedioate
PubChem CID6393890
Molecular FormulaC14H14N2O7
Molecular Weight322.27 g/mol
Exact Mass322.08
IUPAC Name1-O-ethyl 4-O-[2-(4-nitroanilino)-2-oxoethyl] (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H14N2O7/c1-2-22-13(18)7-8-14(19)23-9-12(17)15-10-3-5-11(6-4-10)16(20)21/h3-8H,2,9H2,1H3,(H,15,17)/b8-7+
InChIKeyVQQFAUPTYQPPHA-BQYQJAHWSA-N
XLogP1.20
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 51.20
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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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-[2-(4-nitroanilino)-2-oxoethyl] (E)-but-2-enedioate?
The IUPAC name of 1-O-ethyl 4-O-[2-(4-nitroanilino)-2-oxoethyl] (E)-but-2-enedioate (CID 6393890) is 1-O-ethyl 4-O-[2-(4-nitroanilino)-2-oxoethyl] (E)-but-2-enedioate.
What is the SMILES notation for 1-O-ethyl 4-O-[2-(4-nitroanilino)-2-oxoethyl] (E)-but-2-enedioate?
The canonical SMILES for 1-O-ethyl 4-O-[2-(4-nitroanilino)-2-oxoethyl] (E)-but-2-enedioate is CCOC(=O)/C=C/C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-O-ethyl 4-O-[2-(4-nitroanilino)-2-oxoethyl] (E)-but-2-enedioate?
The InChIKey is VQQFAUPTYQPPHA-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H14N2O7/c1-2-22-13(18)7-8-14(19)23-9-12(17)15-10-3-5-11(6-4-10)16(20)21/h3-8H,2,9H2,1H3,(H,15,17)/b8-7+.
What are the key properties of 1-O-ethyl 4-O-[2-(4-nitroanilino)-2-oxoethyl] (E)-but-2-enedioate?
1-O-ethyl 4-O-[2-(4-nitroanilino)-2-oxoethyl] (E)-but-2-enedioate has a molecular weight of 322.27 g/mol, XLogP of 1.20, 7 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-[2-(4-nitroanilino)-2-oxoethyl] (E)-but-2-enedioate is sourced from PubChem (CID 6393890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).