[2-oxo-2-(prop-2-ynylamino)ethyl] (E)-3-(2-bromophenyl)prop-2-enoate

C14H12BrNO3 — CID 8568590

IUPAC[2-oxo-2-(prop-2-ynylamino)ethyl] (E)-3-(2-bromophenyl)prop-2-enoate
SMILESC#CCNC(=O)COC(=O)/C=C/c1ccccc1Br
InChIInChI=1S/C14H12BrNO3/c1-2-9-16-13(17)10-19-14(18)8-7-11-5-3-4-6-12(11)15/h1,3-8H,9-10H2,(H,16,17)/b8-7+
InChIKeyCFOFJTJCWBUGAA-BQYQJAHWSA-N
MW322.16 g/mol
LogP1.75
Rot. Bonds5

About [2-oxo-2-(prop-2-ynylamino)ethyl] (E)-3-(2-bromophenyl)prop-2-enoate

[2-oxo-2-(prop-2-ynylamino)ethyl] (E)-3-(2-bromophenyl)prop-2-enoate (PubChem CID 8568590) has the molecular formula C14H12BrNO3 and a molecular weight of 322.16 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-ynylamino)ethyl] (E)-3-(2-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-ynylamino)ethyl] (E)-3-(2-bromophenyl)prop-2-enoate
PubChem CID8568590
Molecular FormulaC14H12BrNO3
Molecular Weight322.16 g/mol
Exact Mass321.00
IUPAC Name[2-oxo-2-(prop-2-ynylamino)ethyl] (E)-3-(2-bromophenyl)prop-2-enoate
SMILESC#CCNC(=O)COC(=O)/C=C/c1ccccc1Br
InChIInChI=1S/C14H12BrNO3/c1-2-9-16-13(17)10-19-14(18)8-7-11-5-3-4-6-12(11)15/h1,3-8H,9-10H2,(H,16,17)/b8-7+
InChIKeyCFOFJTJCWBUGAA-BQYQJAHWSA-N
XLogP1.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 7881925
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 7882145
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 7881949
[2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 7882158
3-[3-bromo-2-[2-oxo-2-(prop-2-ynylamino)ethoxy]phenyl]prop-2-enoic acid
CID 76899331
[2-(2-methylsulfanylanilino)-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 7882227
[2-(2-acetylanilino)-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 7881985
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 7881877
[2-(4-ethoxyanilino)-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 7882233
[2-oxo-2-(propylamino)ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 2413557
[2-(ethylamino)-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate
CID 4223995
[2-oxo-2-(prop-2-ynylamino)ethyl] (E)-3-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 8510280

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] (E)-3-(2-bromophenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] (E)-3-(2-bromophenyl)prop-2-enoate (CID 8568590) is [2-oxo-2-(prop-2-ynylamino)ethyl] (E)-3-(2-bromophenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(prop-2-ynylamino)ethyl] (E)-3-(2-bromophenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(prop-2-ynylamino)ethyl] (E)-3-(2-bromophenyl)prop-2-enoate is C#CCNC(=O)COC(=O)/C=C/c1ccccc1Br.
What is the InChIKey of [2-oxo-2-(prop-2-ynylamino)ethyl] (E)-3-(2-bromophenyl)prop-2-enoate?
The InChIKey is CFOFJTJCWBUGAA-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H12BrNO3/c1-2-9-16-13(17)10-19-14(18)8-7-11-5-3-4-6-12(11)15/h1,3-8H,9-10H2,(H,16,17)/b8-7+.
What are the key properties of [2-oxo-2-(prop-2-ynylamino)ethyl] (E)-3-(2-bromophenyl)prop-2-enoate?
[2-oxo-2-(prop-2-ynylamino)ethyl] (E)-3-(2-bromophenyl)prop-2-enoate has a molecular weight of 322.16 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-ynylamino)ethyl] (E)-3-(2-bromophenyl)prop-2-enoate is sourced from PubChem (CID 8568590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).