[2-oxo-2-(prop-2-enylamino)ethyl] 2-bromobenzoate

C12H12BrNO3 — CID 2623905

IUPAC[2-oxo-2-(prop-2-enylamino)ethyl] 2-bromobenzoate
SMILESC=CCNC(=O)COC(=O)c1ccccc1Br
InChIInChI=1S/C12H12BrNO3/c1-2-7-14-11(15)8-17-12(16)9-5-3-4-6-10(9)13/h2-6H,1,7-8H2,(H,14,15)
InChIKeyNJQCGSDFNFDEID-UHFFFAOYSA-N
MW298.14 g/mol
LogP1.91
Rot. Bonds5

About [2-oxo-2-(prop-2-enylamino)ethyl] 2-bromobenzoate

[2-oxo-2-(prop-2-enylamino)ethyl] 2-bromobenzoate (PubChem CID 2623905) has the molecular formula C12H12BrNO3 and a molecular weight of 298.14 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylamino)ethyl] 2-bromobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-enylamino)ethyl] 2-bromobenzoate
PubChem CID2623905
Molecular FormulaC12H12BrNO3
Molecular Weight298.14 g/mol
Exact Mass297.00
IUPAC Name[2-oxo-2-(prop-2-enylamino)ethyl] 2-bromobenzoate
SMILESC=CCNC(=O)COC(=O)c1ccccc1Br
InChIInChI=1S/C12H12BrNO3/c1-2-7-14-11(15)8-17-12(16)9-5-3-4-6-10(9)13/h2-6H,1,7-8H2,(H,14,15)
InChIKeyNJQCGSDFNFDEID-UHFFFAOYSA-N
XLogP1.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(prop-2-enylamino)ethyl] 2-[methyl(phenyl)carbamoyl]benzoate
CID 2685461
[2-oxo-2-(3-phenylpropylamino)ethyl] 2-bromobenzoate
CID 2624058
[2-oxo-2-(prop-2-enylamino)ethyl] 2-(4-fluoroanilino)benzoate
CID 2611917
[2-oxo-2-(propan-2-ylamino)ethyl] 2-bromobenzoate
CID 2416256
[2-oxo-2-(prop-2-enylamino)ethyl] 2,4-dihydroxybenzoate
CID 2645392
[2-[(2-bromophenyl)methylamino]-2-oxoethyl] 2-methylbenzoate
CID 46860420
[2-oxo-2-(prop-2-enylamino)ethyl] 5-acetylthiophene-2-carboxylate
CID 18123166
[2-oxo-2-(prop-2-enylamino)ethyl] 4-bromo-1H-pyrrole-2-carboxylate
CID 18203667
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-bromobenzoate
CID 7775435
[2-oxo-2-(prop-2-enylamino)ethyl] 4-phenylmethoxybenzoate
CID 2607556
[2-(2-benzoylanilino)-2-oxoethyl] 2-bromobenzoate
CID 4664729
2-(2-bromo-6-formylphenoxy)-N-prop-2-enylacetamide
CID 61390786

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-enylamino)ethyl] 2-bromobenzoate?
The IUPAC name of [2-oxo-2-(prop-2-enylamino)ethyl] 2-bromobenzoate (CID 2623905) is [2-oxo-2-(prop-2-enylamino)ethyl] 2-bromobenzoate.
What is the SMILES notation for [2-oxo-2-(prop-2-enylamino)ethyl] 2-bromobenzoate?
The canonical SMILES for [2-oxo-2-(prop-2-enylamino)ethyl] 2-bromobenzoate is C=CCNC(=O)COC(=O)c1ccccc1Br.
What is the InChIKey of [2-oxo-2-(prop-2-enylamino)ethyl] 2-bromobenzoate?
The InChIKey is NJQCGSDFNFDEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO3/c1-2-7-14-11(15)8-17-12(16)9-5-3-4-6-10(9)13/h2-6H,1,7-8H2,(H,14,15).
What are the key properties of [2-oxo-2-(prop-2-enylamino)ethyl] 2-bromobenzoate?
[2-oxo-2-(prop-2-enylamino)ethyl] 2-bromobenzoate has a molecular weight of 298.14 g/mol, XLogP of 1.91, 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-enylamino)ethyl] 2-bromobenzoate is sourced from PubChem (CID 2623905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).