N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide

C24H23N3O7 — CID 55452265

IUPACN-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESO=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NCC1(c2ccc3c(c2)OCCO3)CCCC1
InChIInChI=1S/C24H23N3O7/c28-20(13-26-22(29)16-4-3-5-17(27(31)32)21(16)23(26)30)25-14-24(8-1-2-9-24)15-6-7-18-19(12-15)34-11-10-33-18/h3-7,12H,1-2,8-11,13-14H2,(H,25,28)
InChIKeyJYSDHEJWDSTVMI-UHFFFAOYSA-N
MW465.46 g/mol
LogP2.59
Rot. Bonds6

About N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide

N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 55452265) has the molecular formula C24H23N3O7 and a molecular weight of 465.46 g/mol. Its IUPAC name is N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
PubChem CID55452265
Molecular FormulaC24H23N3O7
Molecular Weight465.46 g/mol
Exact Mass465.15
IUPAC NameN-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESO=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NCC1(c2ccc3c(c2)OCCO3)CCCC1
InChIInChI=1S/C24H23N3O7/c28-20(13-26-22(29)16-4-3-5-17(27(31)32)21(16)23(26)30)25-14-24(8-1-2-9-24)15-6-7-18-19(12-15)34-11-10-33-18/h3-7,12H,1-2,8-11,13-14H2,(H,25,28)
InChIKeyJYSDHEJWDSTVMI-UHFFFAOYSA-N
XLogP2.59
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The IUPAC name of N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide (CID 55452265) is N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The canonical SMILES for N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide is O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NCC1(c2ccc3c(c2)OCCO3)CCCC1.
What is the InChIKey of N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The InChIKey is JYSDHEJWDSTVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O7/c28-20(13-26-22(29)16-4-3-5-17(27(31)32)21(16)23(26)30)25-14-24(8-1-2-9-24)15-6-7-18-19(12-15)34-11-10-33-18/h3-7,12H,1-2,8-11,13-14H2,(H,25,28).
What are the key properties of N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 465.46 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 55452265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).