N-(1,3-benzodioxol-5-yl)-2-methyl-1,3-dioxoisoindole-5-carboxamide

C17H12N2O5 — CID 2221614

IUPACN-(1,3-benzodioxol-5-yl)-2-methyl-1,3-dioxoisoindole-5-carboxamide
SMILESCN1C(=O)c2ccc(C(=O)Nc3ccc4c(c3)OCO4)cc2C1=O
InChIInChI=1S/C17H12N2O5/c1-19-16(21)11-4-2-9(6-12(11)17(19)22)15(20)18-10-3-5-13-14(7-10)24-8-23-13/h2-7H,8H2,1H3,(H,18,20)
InChIKeyVVNYWHPQSFITCJ-UHFFFAOYSA-N
MW324.29 g/mol
LogP1.89
Rot. Bonds2

About N-(1,3-benzodioxol-5-yl)-2-methyl-1,3-dioxoisoindole-5-carboxamide

N-(1,3-benzodioxol-5-yl)-2-methyl-1,3-dioxoisoindole-5-carboxamide (PubChem CID 2221614) has the molecular formula C17H12N2O5 and a molecular weight of 324.29 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-methyl-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-methyl-1,3-dioxoisoindole-5-carboxamide
PubChem CID2221614
Molecular FormulaC17H12N2O5
Molecular Weight324.29 g/mol
Exact Mass324.07
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-methyl-1,3-dioxoisoindole-5-carboxamide
SMILESCN1C(=O)c2ccc(C(=O)Nc3ccc4c(c3)OCO4)cc2C1=O
InChIInChI=1S/C17H12N2O5/c1-19-16(21)11-4-2-9(6-12(11)17(19)22)15(20)18-10-3-5-13-14(7-10)24-8-23-13/h2-7H,8H2,1H3,(H,18,20)
InChIKeyVVNYWHPQSFITCJ-UHFFFAOYSA-N
XLogP1.89
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-methyl-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-methyl-1,3-dioxoisoindole-5-carboxamide (CID 2221614) is N-(1,3-benzodioxol-5-yl)-2-methyl-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-methyl-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-methyl-1,3-dioxoisoindole-5-carboxamide is CN1C(=O)c2ccc(C(=O)Nc3ccc4c(c3)OCO4)cc2C1=O.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-methyl-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is VVNYWHPQSFITCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O5/c1-19-16(21)11-4-2-9(6-12(11)17(19)22)15(20)18-10-3-5-13-14(7-10)24-8-23-13/h2-7H,8H2,1H3,(H,18,20).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-methyl-1,3-dioxoisoindole-5-carboxamide?
N-(1,3-benzodioxol-5-yl)-2-methyl-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 324.29 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-methyl-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 2221614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).