[2-(3-bromoanilino)-2-oxoethyl] (E)-but-2-enoate

C12H12BrNO3 — CID 6022464

IUPAC[2-(3-bromoanilino)-2-oxoethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(=O)Nc1cccc(Br)c1
InChIInChI=1S/C12H12BrNO3/c1-2-4-12(16)17-8-11(15)14-10-6-3-5-9(13)7-10/h2-7H,8H2,1H3,(H,14,15)/b4-2+
InChIKeyVLRPZYKHEZBJEL-DUXPYHPUSA-N
MW298.14 g/mol
LogP2.51
Rot. Bonds4

About [2-(3-bromoanilino)-2-oxoethyl] (E)-but-2-enoate

[2-(3-bromoanilino)-2-oxoethyl] (E)-but-2-enoate (PubChem CID 6022464) has the molecular formula C12H12BrNO3 and a molecular weight of 298.14 g/mol. Its IUPAC name is [2-(3-bromoanilino)-2-oxoethyl] (E)-but-2-enoate.

Molecular Properties

Compound Name[2-(3-bromoanilino)-2-oxoethyl] (E)-but-2-enoate
PubChem CID6022464
Molecular FormulaC12H12BrNO3
Molecular Weight298.14 g/mol
Exact Mass297.00
IUPAC Name[2-(3-bromoanilino)-2-oxoethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(=O)Nc1cccc(Br)c1
InChIInChI=1S/C12H12BrNO3/c1-2-4-12(16)17-8-11(15)14-10-6-3-5-9(13)7-10/h2-7H,8H2,1H3,(H,14,15)/b4-2+
InChIKeyVLRPZYKHEZBJEL-DUXPYHPUSA-N
XLogP2.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-bromophenyl)-2-methoxyacetamide
CID 885967
N-(4-bromophenyl)-2-methoxyacetamide
CID 532084
3-(3-Bromo-phenylcarbamoyl)-acrylic acid
CID 708586
[2-(3-Bromoanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 5185615
[2-(2,4-Dibromoanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2359506
[2-(3-fluoroanilino)-2-oxoethyl] (E)-but-2-enoate
CID 2407821
2-Oxo-N-phenyl-2H-pyran-6-carboxamide
CID 2739561
4-O-[2-(3-bromoanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 5896753
N-(2-bromophenyl)-2-methoxyacetamide
CID 885708
N-(3-bromophenyl)-2-ethoxyacetamide
CID 2162636
[2-(2-bromoanilino)-2-oxoethyl] (E)-but-2-enoate
CID 2355441
[2-(2-bromoanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2397354

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromoanilino)-2-oxoethyl] (E)-but-2-enoate?
The IUPAC name of [2-(3-bromoanilino)-2-oxoethyl] (E)-but-2-enoate (CID 6022464) is [2-(3-bromoanilino)-2-oxoethyl] (E)-but-2-enoate.
What is the SMILES notation for [2-(3-bromoanilino)-2-oxoethyl] (E)-but-2-enoate?
The canonical SMILES for [2-(3-bromoanilino)-2-oxoethyl] (E)-but-2-enoate is C/C=C/C(=O)OCC(=O)Nc1cccc(Br)c1.
What is the InChIKey of [2-(3-bromoanilino)-2-oxoethyl] (E)-but-2-enoate?
The InChIKey is VLRPZYKHEZBJEL-DUXPYHPUSA-N. The full InChI is InChI=1S/C12H12BrNO3/c1-2-4-12(16)17-8-11(15)14-10-6-3-5-9(13)7-10/h2-7H,8H2,1H3,(H,14,15)/b4-2+.
What are the key properties of [2-(3-bromoanilino)-2-oxoethyl] (E)-but-2-enoate?
[2-(3-bromoanilino)-2-oxoethyl] (E)-but-2-enoate has a molecular weight of 298.14 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromoanilino)-2-oxoethyl] (E)-but-2-enoate is sourced from PubChem (CID 6022464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).