N-(1,3-benzodioxol-5-yl)-1,3-dioxo-2-propylisoindole-5-carboxamide

C19H16N2O5 — CID 1251466

IUPACN-(1,3-benzodioxol-5-yl)-1,3-dioxo-2-propylisoindole-5-carboxamide
SMILESCCCN1C(=O)c2ccc(C(=O)Nc3ccc4c(c3)OCO4)cc2C1=O
InChIInChI=1S/C19H16N2O5/c1-2-7-21-18(23)13-5-3-11(8-14(13)19(21)24)17(22)20-12-4-6-15-16(9-12)26-10-25-15/h3-6,8-9H,2,7,10H2,1H3,(H,20,22)
InChIKeyRNEBLYODRKGJRB-UHFFFAOYSA-N
MW352.35 g/mol
LogP2.67
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-1,3-dioxo-2-propylisoindole-5-carboxamide

N-(1,3-benzodioxol-5-yl)-1,3-dioxo-2-propylisoindole-5-carboxamide (PubChem CID 1251466) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1,3-dioxo-2-propylisoindole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-1,3-dioxo-2-propylisoindole-5-carboxamide
PubChem CID1251466
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC NameN-(1,3-benzodioxol-5-yl)-1,3-dioxo-2-propylisoindole-5-carboxamide
SMILESCCCN1C(=O)c2ccc(C(=O)Nc3ccc4c(c3)OCO4)cc2C1=O
InChIInChI=1S/C19H16N2O5/c1-2-7-21-18(23)13-5-3-11(8-14(13)19(21)24)17(22)20-12-4-6-15-16(9-12)26-10-25-15/h3-6,8-9H,2,7,10H2,1H3,(H,20,22)
InChIKeyRNEBLYODRKGJRB-UHFFFAOYSA-N
XLogP2.67
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.67
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)-1,3-dioxo-2-propylisoindole-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-1,3-dioxo-2-propylisoindole-5-carboxamide (CID 1251466) is N-(1,3-benzodioxol-5-yl)-1,3-dioxo-2-propylisoindole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1,3-dioxo-2-propylisoindole-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1,3-dioxo-2-propylisoindole-5-carboxamide is CCCN1C(=O)c2ccc(C(=O)Nc3ccc4c(c3)OCO4)cc2C1=O.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1,3-dioxo-2-propylisoindole-5-carboxamide?
The InChIKey is RNEBLYODRKGJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5/c1-2-7-21-18(23)13-5-3-11(8-14(13)19(21)24)17(22)20-12-4-6-15-16(9-12)26-10-25-15/h3-6,8-9H,2,7,10H2,1H3,(H,20,22).
What are the key properties of N-(1,3-benzodioxol-5-yl)-1,3-dioxo-2-propylisoindole-5-carboxamide?
N-(1,3-benzodioxol-5-yl)-1,3-dioxo-2-propylisoindole-5-carboxamide has a molecular weight of 352.35 g/mol, XLogP of 2.67, 4 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)-1,3-dioxo-2-propylisoindole-5-carboxamide is sourced from PubChem (CID 1251466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).