2-(5-chloro-1,3-dioxoisoindol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C18H13ClN2O5 — CID 113201580

IUPAC2-(5-chloro-1,3-dioxoisoindol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESO=C(CN1C(=O)c2ccc(Cl)cc2C1=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H13ClN2O5/c19-10-1-3-12-13(7-10)18(24)21(17(12)23)9-16(22)20-11-2-4-14-15(8-11)26-6-5-25-14/h1-4,7-8H,5-6,9H2,(H,20,22)
InChIKeyPMQDKUAFRYYQAQ-UHFFFAOYSA-N
MW372.76 g/mol
LogP2.35
Rot. Bonds3

About 2-(5-chloro-1,3-dioxoisoindol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

2-(5-chloro-1,3-dioxoisoindol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 113201580) has the molecular formula C18H13ClN2O5 and a molecular weight of 372.76 g/mol. Its IUPAC name is 2-(5-chloro-1,3-dioxoisoindol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

Compound Name2-(5-chloro-1,3-dioxoisoindol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
PubChem CID113201580
Molecular FormulaC18H13ClN2O5
Molecular Weight372.76 g/mol
Exact Mass372.05
IUPAC Name2-(5-chloro-1,3-dioxoisoindol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESO=C(CN1C(=O)c2ccc(Cl)cc2C1=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H13ClN2O5/c19-10-1-3-12-13(7-10)18(24)21(17(12)23)9-16(22)20-11-2-4-14-15(8-11)26-6-5-25-14/h1-4,7-8H,5-6,9H2,(H,20,22)
InChIKeyPMQDKUAFRYYQAQ-UHFFFAOYSA-N
XLogP2.35
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.76
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(5-chloro-1,3-dioxoisoindol-2-yl)-N-(3,4-dimethylphenyl)acetamide
CID 113201521
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
CID 18165431
2-(5-chloro-1,3-dioxoisoindol-2-yl)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 113201573
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 8701924
2-(5-chloro-1,3-dioxoisoindol-2-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 113201563
2-[(4S)-4-(2,4-dichlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2081835
2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2498407
2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 166605999
N'-(3,5-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanediamide
CID 108956712
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5,5-dioxophenothiazin-10-yl)acetamide
CID 20944810
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 98336864
N-(4-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 719174

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1,3-dioxoisoindol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The IUPAC name of 2-(5-chloro-1,3-dioxoisoindol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 113201580) is 2-(5-chloro-1,3-dioxoisoindol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.
What is the SMILES notation for 2-(5-chloro-1,3-dioxoisoindol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The canonical SMILES for 2-(5-chloro-1,3-dioxoisoindol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is O=C(CN1C(=O)c2ccc(Cl)cc2C1=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(5-chloro-1,3-dioxoisoindol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The InChIKey is PMQDKUAFRYYQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O5/c19-10-1-3-12-13(7-10)18(24)21(17(12)23)9-16(22)20-11-2-4-14-15(8-11)26-6-5-25-14/h1-4,7-8H,5-6,9H2,(H,20,22).
What are the key properties of 2-(5-chloro-1,3-dioxoisoindol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
2-(5-chloro-1,3-dioxoisoindol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 372.76 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1,3-dioxoisoindol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 113201580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).