[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-iodobenzoate

C13H13IN2O4 — CID 2628667

IUPAC[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-iodobenzoate
SMILESC=CCNC(=O)NC(=O)COC(=O)c1cccc(I)c1
InChIInChI=1S/C13H13IN2O4/c1-2-6-15-13(19)16-11(17)8-20-12(18)9-4-3-5-10(14)7-9/h2-5,7H,1,6,8H2,(H2,15,16,17,19)
InChIKeyGBXJRYBPFGRBDL-UHFFFAOYSA-N
MW388.16 g/mol
LogP1.46
Rot. Bonds5

About [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-iodobenzoate

[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-iodobenzoate (PubChem CID 2628667) has the molecular formula C13H13IN2O4 and a molecular weight of 388.16 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-iodobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-iodobenzoate
PubChem CID2628667
Molecular FormulaC13H13IN2O4
Molecular Weight388.16 g/mol
Exact Mass387.99
IUPAC Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-iodobenzoate
SMILESC=CCNC(=O)NC(=O)COC(=O)c1cccc(I)c1
InChIInChI=1S/C13H13IN2O4/c1-2-6-15-13(19)16-11(17)8-20-12(18)9-4-3-5-10(14)7-9/h2-5,7H,1,6,8H2,(H2,15,16,17,19)
InChIKeyGBXJRYBPFGRBDL-UHFFFAOYSA-N
XLogP1.46
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.16
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-iodobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-chlorobenzoate
CID 2628119
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 3-iodobenzoate
CID 16522270
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 2628699
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] thiophene-3-carboxylate
CID 30402187
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 4846277
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-(methylsulfonylmethyl)benzoate
CID 41238598
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-(2-methylpropoxy)benzoate
CID 2635010
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-methoxy-3-nitrobenzoate
CID 2631007
2-(3-iodophenoxy)-N-prop-2-enylacetamide
CID 60626724
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2,4-difluorobenzoate
CID 2630450
2-(3-aminophenoxy)-N-(prop-2-enylcarbamoyl)acetamide
CID 54908616
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 3-iodobenzoate
CID 2555712

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-iodobenzoate?
The IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-iodobenzoate (CID 2628667) is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-iodobenzoate.
What is the SMILES notation for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-iodobenzoate?
The canonical SMILES for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-iodobenzoate is C=CCNC(=O)NC(=O)COC(=O)c1cccc(I)c1.
What is the InChIKey of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-iodobenzoate?
The InChIKey is GBXJRYBPFGRBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IN2O4/c1-2-6-15-13(19)16-11(17)8-20-12(18)9-4-3-5-10(14)7-9/h2-5,7H,1,6,8H2,(H2,15,16,17,19).
What are the key properties of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-iodobenzoate?
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-iodobenzoate has a molecular weight of 388.16 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-iodobenzoate is sourced from PubChem (CID 2628667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).