ethyl (E)-4-(3-nitroanilino)-4-oxobut-2-enoate

C12H12N2O5 — CID 2140300

IUPACethyl (E)-4-(3-nitroanilino)-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H12N2O5/c1-2-19-12(16)7-6-11(15)13-9-4-3-5-10(8-9)14(17)18/h3-8H,2H2,1H3,(H,13,15)/b7-6+
InChIKeyQITGDBWGFIEWNY-VOTSOKGWSA-N
MW264.24 g/mol
LogP1.65
Rot. Bonds5

About ethyl (E)-4-(3-nitroanilino)-4-oxobut-2-enoate

ethyl (E)-4-(3-nitroanilino)-4-oxobut-2-enoate (PubChem CID 2140300) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is ethyl (E)-4-(3-nitroanilino)-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(3-nitroanilino)-4-oxobut-2-enoate
PubChem CID2140300
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Nameethyl (E)-4-(3-nitroanilino)-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H12N2O5/c1-2-19-12(16)7-6-11(15)13-9-4-3-5-10(8-9)14(17)18/h3-8H,2H2,1H3,(H,13,15)/b7-6+
InChIKeyQITGDBWGFIEWNY-VOTSOKGWSA-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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(3-nitroanilino)-4-oxobut-2-enoate?
The IUPAC name of ethyl (E)-4-(3-nitroanilino)-4-oxobut-2-enoate (CID 2140300) is ethyl (E)-4-(3-nitroanilino)-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (E)-4-(3-nitroanilino)-4-oxobut-2-enoate?
The canonical SMILES for ethyl (E)-4-(3-nitroanilino)-4-oxobut-2-enoate is CCOC(=O)/C=C/C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl (E)-4-(3-nitroanilino)-4-oxobut-2-enoate?
The InChIKey is QITGDBWGFIEWNY-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H12N2O5/c1-2-19-12(16)7-6-11(15)13-9-4-3-5-10(8-9)14(17)18/h3-8H,2H2,1H3,(H,13,15)/b7-6+.
What are the key properties of ethyl (E)-4-(3-nitroanilino)-4-oxobut-2-enoate?
ethyl (E)-4-(3-nitroanilino)-4-oxobut-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 ethyl (E)-4-(3-nitroanilino)-4-oxobut-2-enoate is sourced from PubChem (CID 2140300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).