[2-(4-nitroanilino)-2-oxoethyl] (E)-but-2-enoate

C12H12N2O5 — CID 7981216

IUPAC[2-(4-nitroanilino)-2-oxoethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H12N2O5/c1-2-3-12(16)19-8-11(15)13-9-4-6-10(7-5-9)14(17)18/h2-7H,8H2,1H3,(H,13,15)/b3-2+
InChIKeyFRDKRAVRKPFAIP-NSCUHMNNSA-N
MW264.24 g/mol
LogP1.65
Rot. Bonds5

About [2-(4-nitroanilino)-2-oxoethyl] (E)-but-2-enoate

[2-(4-nitroanilino)-2-oxoethyl] (E)-but-2-enoate (PubChem CID 7981216) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is [2-(4-nitroanilino)-2-oxoethyl] (E)-but-2-enoate.

Molecular Properties

Compound Name[2-(4-nitroanilino)-2-oxoethyl] (E)-but-2-enoate
PubChem CID7981216
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Name[2-(4-nitroanilino)-2-oxoethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H12N2O5/c1-2-3-12(16)19-8-11(15)13-9-4-6-10(7-5-9)14(17)18/h2-7H,8H2,1H3,(H,13,15)/b3-2+
InChIKeyFRDKRAVRKPFAIP-NSCUHMNNSA-N
XLogP1.65
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2508502
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (E)-but-2-enoate
CID 2508455
[2-oxo-2-(4-sulfamoylanilino)ethyl] but-2-enoate
CID 3457190
[2-(4-nitroanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 8605309
[2-(4-nitroanilino)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966283
2-aminooxy-N-(4-nitrophenyl)acetamide
CID 159220259
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852571
2-(4-nitrophenoxy)-N-(4-nitrophenyl)acetamide
CID 4501442
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2508614
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 2618562
[2-(4-nitroanilino)-2-oxoethyl] cyclopentanecarboxylate
CID 8020396
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-but-2-enoate
CID 7981215

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] (E)-but-2-enoate?
The IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] (E)-but-2-enoate (CID 7981216) is [2-(4-nitroanilino)-2-oxoethyl] (E)-but-2-enoate.
What is the SMILES notation for [2-(4-nitroanilino)-2-oxoethyl] (E)-but-2-enoate?
The canonical SMILES for [2-(4-nitroanilino)-2-oxoethyl] (E)-but-2-enoate is C/C=C/C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-nitroanilino)-2-oxoethyl] (E)-but-2-enoate?
The InChIKey is FRDKRAVRKPFAIP-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H12N2O5/c1-2-3-12(16)19-8-11(15)13-9-4-6-10(7-5-9)14(17)18/h2-7H,8H2,1H3,(H,13,15)/b3-2+.
What are the key properties of [2-(4-nitroanilino)-2-oxoethyl] (E)-but-2-enoate?
[2-(4-nitroanilino)-2-oxoethyl] (E)-but-2-enoate has a molecular weight of 264.24 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitroanilino)-2-oxoethyl] (E)-but-2-enoate is sourced from PubChem (CID 7981216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).