2-(4-chloro-1,3-dioxoisoindol-2-yl)-N-propylacetamide

C13H13ClN2O3 — CID 113201263

IUPAC2-(4-chloro-1,3-dioxoisoindol-2-yl)-N-propylacetamide
SMILESCCCNC(=O)CN1C(=O)c2cccc(Cl)c2C1=O
InChIInChI=1S/C13H13ClN2O3/c1-2-6-15-10(17)7-16-12(18)8-4-3-5-9(14)11(8)13(16)19/h3-5H,2,6-7H2,1H3,(H,15,17)
InChIKeyDUROGCBTOQTRJK-UHFFFAOYSA-N
MW280.71 g/mol
LogP1.46
Rot. Bonds4

About 2-(4-chloro-1,3-dioxoisoindol-2-yl)-N-propylacetamide

2-(4-chloro-1,3-dioxoisoindol-2-yl)-N-propylacetamide (PubChem CID 113201263) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is 2-(4-chloro-1,3-dioxoisoindol-2-yl)-N-propylacetamide.

Molecular Properties

Compound Name2-(4-chloro-1,3-dioxoisoindol-2-yl)-N-propylacetamide
PubChem CID113201263
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Name2-(4-chloro-1,3-dioxoisoindol-2-yl)-N-propylacetamide
SMILESCCCNC(=O)CN1C(=O)c2cccc(Cl)c2C1=O
InChIInChI=1S/C13H13ClN2O3/c1-2-6-15-10(17)7-16-12(18)8-4-3-5-9(14)11(8)13(16)19/h3-5H,2,6-7H2,1H3,(H,15,17)
InChIKeyDUROGCBTOQTRJK-UHFFFAOYSA-N
XLogP1.46
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-3-(4-chloro-1,3-dioxoisoindol-2-yl)propanamide
CID 113202097
2-(4-chloro-1,3-dioxoisoindol-2-yl)-N-(2-phenylethyl)acetamide
CID 113201305
2-(4-chloro-1,3-dioxoisoindol-2-yl)acetic acid
CID 117031849
N-butyl-2-(4-fluoro-1,3-dioxoisoindol-2-yl)acetamide
CID 113201607
2-(4-chloro-1,3-dioxoisoindol-2-yl)-N-(2-chlorophenyl)acetamide
CID 113201368
2-(4-chloro-1,3-dioxoisoindol-2-yl)-N-(3-chloro-2-methylphenyl)acetamide
CID 113201371
2-(4-chloro-1,3-dioxoisoindol-2-yl)-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 113201411
N-butyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704808
2-(1,3-dioxoisoindol-2-yl)-N-octadecylacetamide
CID 177420701
2-(4-chloro-1,3-dioxoisoindol-2-yl)-N-(3-chloro-4-methoxyphenyl)acetamide
CID 113201377
2-(4-chloro-1,3-dioxoisoindol-2-yl)-N-methyl-N-phenylacetamide
CID 113201346
4-chloro-2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]isoindole-1,3-dione
CID 113201284

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1,3-dioxoisoindol-2-yl)-N-propylacetamide?
The IUPAC name of 2-(4-chloro-1,3-dioxoisoindol-2-yl)-N-propylacetamide (CID 113201263) is 2-(4-chloro-1,3-dioxoisoindol-2-yl)-N-propylacetamide.
What is the SMILES notation for 2-(4-chloro-1,3-dioxoisoindol-2-yl)-N-propylacetamide?
The canonical SMILES for 2-(4-chloro-1,3-dioxoisoindol-2-yl)-N-propylacetamide is CCCNC(=O)CN1C(=O)c2cccc(Cl)c2C1=O.
What is the InChIKey of 2-(4-chloro-1,3-dioxoisoindol-2-yl)-N-propylacetamide?
The InChIKey is DUROGCBTOQTRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c1-2-6-15-10(17)7-16-12(18)8-4-3-5-9(14)11(8)13(16)19/h3-5H,2,6-7H2,1H3,(H,15,17).
What are the key properties of 2-(4-chloro-1,3-dioxoisoindol-2-yl)-N-propylacetamide?
2-(4-chloro-1,3-dioxoisoindol-2-yl)-N-propylacetamide has a molecular weight of 280.71 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1,3-dioxoisoindol-2-yl)-N-propylacetamide is sourced from PubChem (CID 113201263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).