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

C13H13ClN2O4 — CID 2628119

IUPAC[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-chlorobenzoate
SMILESC=CCNC(=O)NC(=O)COC(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H13ClN2O4/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)
InChIKeyRNRVIDGMCDOGOH-UHFFFAOYSA-N
MW296.71 g/mol
LogP1.51
Rot. Bonds5

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

[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-chlorobenzoate (PubChem CID 2628119) has the molecular formula C13H13ClN2O4 and a molecular weight of 296.71 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-chlorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-chlorobenzoate
PubChem CID2628119
Molecular FormulaC13H13ClN2O4
Molecular Weight296.71 g/mol
Exact Mass296.06
IUPAC Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-chlorobenzoate
SMILESC=CCNC(=O)NC(=O)COC(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H13ClN2O4/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)
InChIKeyRNRVIDGMCDOGOH-UHFFFAOYSA-N
XLogP1.51
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-iodobenzoate
CID 2628667
2-(3-chlorophenoxy)-N-(prop-2-enylcarbamoyl)acetamide
CID 2707683
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 3-chlorobenzoate
CID 7838563
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 2628699
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 4846277
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] thiophene-3-carboxylate
CID 30402187
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786945
[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-oxo-2-(propan-2-ylamino)ethyl] 3-chlorobenzoate
CID 2503816
[2-oxo-2-(prop-2-enylamino)ethyl] 3-amino-4-chlorobenzoate
CID 2571579

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-chlorobenzoate?
The IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-chlorobenzoate (CID 2628119) is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-chlorobenzoate.
What is the SMILES notation for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-chlorobenzoate?
The canonical SMILES for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-chlorobenzoate is C=CCNC(=O)NC(=O)COC(=O)c1cccc(Cl)c1.
What is the InChIKey of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-chlorobenzoate?
The InChIKey is RNRVIDGMCDOGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O4/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-chlorobenzoate?
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-chlorobenzoate has a molecular weight of 296.71 g/mol, XLogP of 1.51, 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-chlorobenzoate is sourced from PubChem (CID 2628119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).