1-ethyl-3-(2-methyl-1,3-dioxoisoindol-5-yl)urea

C12H13N3O3 — CID 24664343

IUPAC1-ethyl-3-(2-methyl-1,3-dioxoisoindol-5-yl)urea
SMILESCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C2=O
InChIInChI=1S/C12H13N3O3/c1-3-13-12(18)14-7-4-5-8-9(6-7)11(17)15(2)10(8)16/h4-6H,3H2,1-2H3,(H2,13,14,18)
InChIKeyYPHTVFABWXUDKL-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.05
Rot. Bonds2

About 1-ethyl-3-(2-methyl-1,3-dioxoisoindol-5-yl)urea

1-ethyl-3-(2-methyl-1,3-dioxoisoindol-5-yl)urea (PubChem CID 24664343) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 1-ethyl-3-(2-methyl-1,3-dioxoisoindol-5-yl)urea.

Molecular Properties

Compound Name1-ethyl-3-(2-methyl-1,3-dioxoisoindol-5-yl)urea
PubChem CID24664343
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name1-ethyl-3-(2-methyl-1,3-dioxoisoindol-5-yl)urea
SMILESCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C2=O
InChIInChI=1S/C12H13N3O3/c1-3-13-12(18)14-7-4-5-8-9(6-7)11(17)15(2)10(8)16/h4-6H,3H2,1-2H3,(H2,13,14,18)
InChIKeyYPHTVFABWXUDKL-UHFFFAOYSA-N
XLogP1.05
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methyl-1,3-dioxoisoindol-5-yl)urea?
The IUPAC name of 1-ethyl-3-(2-methyl-1,3-dioxoisoindol-5-yl)urea (CID 24664343) is 1-ethyl-3-(2-methyl-1,3-dioxoisoindol-5-yl)urea.
What is the SMILES notation for 1-ethyl-3-(2-methyl-1,3-dioxoisoindol-5-yl)urea?
The canonical SMILES for 1-ethyl-3-(2-methyl-1,3-dioxoisoindol-5-yl)urea is CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C2=O.
What is the InChIKey of 1-ethyl-3-(2-methyl-1,3-dioxoisoindol-5-yl)urea?
The InChIKey is YPHTVFABWXUDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-3-13-12(18)14-7-4-5-8-9(6-7)11(17)15(2)10(8)16/h4-6H,3H2,1-2H3,(H2,13,14,18).
What are the key properties of 1-ethyl-3-(2-methyl-1,3-dioxoisoindol-5-yl)urea?
1-ethyl-3-(2-methyl-1,3-dioxoisoindol-5-yl)urea has a molecular weight of 247.25 g/mol, XLogP of 1.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methyl-1,3-dioxoisoindol-5-yl)urea is sourced from PubChem (CID 24664343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).