[2-(3-bromo-4-methylanilino)-2-oxoethyl] (E)-but-2-enoate

C13H14BrNO3 — CID 7699265

IUPAC[2-(3-bromo-4-methylanilino)-2-oxoethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(=O)Nc1ccc(C)c(Br)c1
InChIInChI=1S/C13H14BrNO3/c1-3-4-13(17)18-8-12(16)15-10-6-5-9(2)11(14)7-10/h3-7H,8H2,1-2H3,(H,15,16)/b4-3+
InChIKeyMGYBPPPYEBQHFJ-ONEGZZNKSA-N
MW312.16 g/mol
LogP2.82
Rot. Bonds4

About [2-(3-bromo-4-methylanilino)-2-oxoethyl] (E)-but-2-enoate

[2-(3-bromo-4-methylanilino)-2-oxoethyl] (E)-but-2-enoate (PubChem CID 7699265) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is [2-(3-bromo-4-methylanilino)-2-oxoethyl] (E)-but-2-enoate.

Molecular Properties

Compound Name[2-(3-bromo-4-methylanilino)-2-oxoethyl] (E)-but-2-enoate
PubChem CID7699265
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name[2-(3-bromo-4-methylanilino)-2-oxoethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(=O)Nc1ccc(C)c(Br)c1
InChIInChI=1S/C13H14BrNO3/c1-3-4-13(17)18-8-12(16)15-10-6-5-9(2)11(14)7-10/h3-7H,8H2,1-2H3,(H,15,16)/b4-3+
InChIKeyMGYBPPPYEBQHFJ-ONEGZZNKSA-N
XLogP2.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 52.82
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

[2-(3-bromo-4-methylanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 7779268
4-O-[2-(4-bromo-3-methylanilino)-2-oxoethyl] 1-O-ethyl but-2-enedioate
CID 5200911
[2-(2,5-dimethylanilino)-2-oxoethyl] (E)-but-2-enoate
CID 2508343
[2-oxo-2-(4-sulfamoylanilino)ethyl] but-2-enoate
CID 3457190
[2-(3-bromo-4-methylanilino)-2-oxoethyl] 4-hydroxybenzoate
CID 7777348
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (E)-but-2-enoate
CID 7981079
[2-(3-fluoroanilino)-2-oxoethyl] but-2-enoate
CID 5254570
[2-(3-methoxyanilino)-2-oxoethyl] (E)-but-2-enoate
CID 2508134
N-(3-bromo-4-methylphenyl)-2-chloroacetamide
CID 2110928
N-(3-bromo-4-methylphenyl)-2-(4-bromophenoxy)acetamide
CID 112977351
3-amino-N-(3-bromo-4-methylphenyl)-3-sulfanylidenepropanamide
CID 63334451
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] but-2-enoate
CID 3886925

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromo-4-methylanilino)-2-oxoethyl] (E)-but-2-enoate?
The IUPAC name of [2-(3-bromo-4-methylanilino)-2-oxoethyl] (E)-but-2-enoate (CID 7699265) is [2-(3-bromo-4-methylanilino)-2-oxoethyl] (E)-but-2-enoate.
What is the SMILES notation for [2-(3-bromo-4-methylanilino)-2-oxoethyl] (E)-but-2-enoate?
The canonical SMILES for [2-(3-bromo-4-methylanilino)-2-oxoethyl] (E)-but-2-enoate is C/C=C/C(=O)OCC(=O)Nc1ccc(C)c(Br)c1.
What is the InChIKey of [2-(3-bromo-4-methylanilino)-2-oxoethyl] (E)-but-2-enoate?
The InChIKey is MGYBPPPYEBQHFJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H14BrNO3/c1-3-4-13(17)18-8-12(16)15-10-6-5-9(2)11(14)7-10/h3-7H,8H2,1-2H3,(H,15,16)/b4-3+.
What are the key properties of [2-(3-bromo-4-methylanilino)-2-oxoethyl] (E)-but-2-enoate?
[2-(3-bromo-4-methylanilino)-2-oxoethyl] (E)-but-2-enoate has a molecular weight of 312.16 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromo-4-methylanilino)-2-oxoethyl] (E)-but-2-enoate is sourced from PubChem (CID 7699265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).