N-benzyl-N-methyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide

C18H15N3O5 — CID 2385259

IUPACN-benzyl-N-methyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCN(Cc1ccccc1)C(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C18H15N3O5/c1-19(10-12-5-3-2-4-6-12)16(22)11-20-17(23)14-8-7-13(21(25)26)9-15(14)18(20)24/h2-9H,10-11H2,1H3
InChIKeyLBWJQBABGKRHDH-UHFFFAOYSA-N
MW353.33 g/mol
LogP1.85
Rot. Bonds5

About N-benzyl-N-methyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide

N-benzyl-N-methyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 2385259) has the molecular formula C18H15N3O5 and a molecular weight of 353.33 g/mol. Its IUPAC name is N-benzyl-N-methyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
PubChem CID2385259
Molecular FormulaC18H15N3O5
Molecular Weight353.33 g/mol
Exact Mass353.10
IUPAC NameN-benzyl-N-methyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCN(Cc1ccccc1)C(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C18H15N3O5/c1-19(10-12-5-3-2-4-6-12)16(22)11-20-17(23)14-8-7-13(21(25)26)9-15(14)18(20)24/h2-9H,10-11H2,1H3
InChIKeyLBWJQBABGKRHDH-UHFFFAOYSA-N
XLogP1.85
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-benzyl-N-methyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The IUPAC name of N-benzyl-N-methyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide (CID 2385259) is N-benzyl-N-methyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-benzyl-N-methyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The canonical SMILES for N-benzyl-N-methyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide is CN(Cc1ccccc1)C(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O.
What is the InChIKey of N-benzyl-N-methyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The InChIKey is LBWJQBABGKRHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5/c1-19(10-12-5-3-2-4-6-12)16(22)11-20-17(23)14-8-7-13(21(25)26)9-15(14)18(20)24/h2-9H,10-11H2,1H3.
What are the key properties of N-benzyl-N-methyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?
N-benzyl-N-methyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 353.33 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 2385259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).