ethyl (E)-4-[(4-nitrobenzoyl)amino]-4-oxobut-2-enoate

C13H12N2O6 — CID 10924285

IUPACethyl (E)-4-[(4-nitrobenzoyl)amino]-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H12N2O6/c1-2-21-12(17)8-7-11(16)14-13(18)9-3-5-10(6-4-9)15(19)20/h3-8H,2H2,1H3,(H,14,16,18)/b8-7+
InChIKeyIBWRQKSQLRYLFI-BQYQJAHWSA-N
MW292.25 g/mol
LogP0.97
Rot. Bonds5

About ethyl (E)-4-[(4-nitrobenzoyl)amino]-4-oxobut-2-enoate

ethyl (E)-4-[(4-nitrobenzoyl)amino]-4-oxobut-2-enoate (PubChem CID 10924285) has the molecular formula C13H12N2O6 and a molecular weight of 292.25 g/mol. Its IUPAC name is ethyl (E)-4-[(4-nitrobenzoyl)amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(4-nitrobenzoyl)amino]-4-oxobut-2-enoate
PubChem CID10924285
Molecular FormulaC13H12N2O6
Molecular Weight292.25 g/mol
Exact Mass292.07
IUPAC Nameethyl (E)-4-[(4-nitrobenzoyl)amino]-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H12N2O6/c1-2-21-12(17)8-7-11(16)14-13(18)9-3-5-10(6-4-9)15(19)20/h3-8H,2H2,1H3,(H,14,16,18)/b8-7+
InChIKeyIBWRQKSQLRYLFI-BQYQJAHWSA-N
XLogP0.97
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

ethyl 4-[[(4-nitrobenzoyl)amino]carbamothioylamino]-4-oxobut-2-enoate
CID 3489166
ethyl 4-[(4-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 3501991
ethyl 3-(4-nitroanilino)prop-2-enoate
CID 4083946
ethyl (E)-5-(4-nitrophenyl)pent-2-en-4-ynoate
CID 87590102
ethyl (E)-4-[2-(2,4-dinitrophenyl)hydrazinyl]-4-oxobut-2-enoate
CID 10925368
ethyl 4-[(2-hydroxy-5-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 3510343
ethyl (Z)-3-(4-nitrophenyl)sulfonylprop-2-enoate
CID 15327324
ethyl 4-[(2-methoxy-5-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 3510338
ethyl (E,4R)-4-hydroxy-4-(4-nitrophenyl)but-2-enoate
CID 124637865
ethyl 4-[(4-nitrobenzoyl)amino]benzoate
CID 744546
ethyl (E)-4-[(4-nitrophenyl)methylamino]but-2-enoate
CID 80547911
N-(2-methoxyacetyl)-4-nitrobenzamide
CID 134085737

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(4-nitrobenzoyl)amino]-4-oxobut-2-enoate?
The IUPAC name of ethyl (E)-4-[(4-nitrobenzoyl)amino]-4-oxobut-2-enoate (CID 10924285) is ethyl (E)-4-[(4-nitrobenzoyl)amino]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(4-nitrobenzoyl)amino]-4-oxobut-2-enoate?
The canonical SMILES for ethyl (E)-4-[(4-nitrobenzoyl)amino]-4-oxobut-2-enoate is CCOC(=O)/C=C/C(=O)NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (E)-4-[(4-nitrobenzoyl)amino]-4-oxobut-2-enoate?
The InChIKey is IBWRQKSQLRYLFI-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H12N2O6/c1-2-21-12(17)8-7-11(16)14-13(18)9-3-5-10(6-4-9)15(19)20/h3-8H,2H2,1H3,(H,14,16,18)/b8-7+.
What are the key properties of ethyl (E)-4-[(4-nitrobenzoyl)amino]-4-oxobut-2-enoate?
ethyl (E)-4-[(4-nitrobenzoyl)amino]-4-oxobut-2-enoate has a molecular weight of 292.25 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(4-nitrobenzoyl)amino]-4-oxobut-2-enoate is sourced from PubChem (CID 10924285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).