[2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate

C17H13BrN2O4 — CID 7914692

IUPAC[2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
SMILESCc1ccc(NC(=O)COC(=O)/C(C#N)=C/c2ccco2)c(Br)c1
InChIInChI=1S/C17H13BrN2O4/c1-11-4-5-15(14(18)7-11)20-16(21)10-24-17(22)12(9-19)8-13-3-2-6-23-13/h2-8H,10H2,1H3,(H,20,21)/b12-8+
InChIKeyJMGHPMNSWAOXLR-XYOKQWHBSA-N
MW389.21 g/mol
LogP3.44
Rot. Bonds5

About [2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate

[2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate (PubChem CID 7914692) has the molecular formula C17H13BrN2O4 and a molecular weight of 389.21 g/mol. Its IUPAC name is [2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
PubChem CID7914692
Molecular FormulaC17H13BrN2O4
Molecular Weight389.21 g/mol
Exact Mass388.01
IUPAC Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
SMILESCc1ccc(NC(=O)COC(=O)/C(C#N)=C/c2ccco2)c(Br)c1
InChIInChI=1S/C17H13BrN2O4/c1-11-4-5-15(14(18)7-11)20-16(21)10-24-17(22)12(9-19)8-13-3-2-6-23-13/h2-8H,10H2,1H3,(H,20,21)/b12-8+
InChIKeyJMGHPMNSWAOXLR-XYOKQWHBSA-N
XLogP3.44
TPSA92.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.21
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

[2-(2-bromo-4-methylanilino)-2-oxoethyl] (Z)-2-cyano-3-phenylprop-2-enoate
CID 2407192
[2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 7914483
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 7560272
[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 7914705
[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 7560226
ethyl (Z)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 5337852
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 7560260
methyl (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 5467940
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 7914514
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-cyano-3-phenylprop-2-enoate
CID 4107951
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 7914466
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2350848

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate?
The IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate (CID 7914692) is [2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for [2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for [2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate is Cc1ccc(NC(=O)COC(=O)/C(C#N)=C/c2ccco2)c(Br)c1.
What is the InChIKey of [2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate?
The InChIKey is JMGHPMNSWAOXLR-XYOKQWHBSA-N. The full InChI is InChI=1S/C17H13BrN2O4/c1-11-4-5-15(14(18)7-11)20-16(21)10-24-17(22)12(9-19)8-13-3-2-6-23-13/h2-8H,10H2,1H3,(H,20,21)/b12-8+.
What are the key properties of [2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate?
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate has a molecular weight of 389.21 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 7914692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).