N-(3-methoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide

C17H13N3O6 — CID 2704946

IUPACN-(3-methoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCOc1cccc(NC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1
InChIInChI=1S/C17H13N3O6/c1-26-11-5-2-4-10(8-11)18-14(21)9-19-16(22)12-6-3-7-13(20(24)25)15(12)17(19)23/h2-8H,9H2,1H3,(H,18,21)
InChIKeyWRFWAWQRDIYWGX-UHFFFAOYSA-N
MW355.31 g/mol
LogP1.84
Rot. Bonds5

About N-(3-methoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide

N-(3-methoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 2704946) has the molecular formula C17H13N3O6 and a molecular weight of 355.31 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
PubChem CID2704946
Molecular FormulaC17H13N3O6
Molecular Weight355.31 g/mol
Exact Mass355.08
IUPAC NameN-(3-methoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCOc1cccc(NC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1
InChIInChI=1S/C17H13N3O6/c1-26-11-5-2-4-10(8-11)18-14(21)9-19-16(22)12-6-3-7-13(20(24)25)15(12)17(19)23/h2-8H,9H2,1H3,(H,18,21)
InChIKeyWRFWAWQRDIYWGX-UHFFFAOYSA-N
XLogP1.84
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(3-propan-2-ylphenyl)acetamide
CID 24567329
N-(3-ethynylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 31036506
N-(4-acetylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2705004
N-[2-(4-methoxyphenoxy)ethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 27173719
propyl 4-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzoate
CID 7233418
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 4015126
N-(2,4-difluorophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2634629
N-(2-bromophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2705011
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 1182361
N-butyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704808
N-carbamoyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704913
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 1182363

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The IUPAC name of N-(3-methoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide (CID 2704946) is N-(3-methoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-(3-methoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The canonical SMILES for N-(3-methoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide is COc1cccc(NC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1.
What is the InChIKey of N-(3-methoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The InChIKey is WRFWAWQRDIYWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O6/c1-26-11-5-2-4-10(8-11)18-14(21)9-19-16(22)12-6-3-7-13(20(24)25)15(12)17(19)23/h2-8H,9H2,1H3,(H,18,21).
What are the key properties of N-(3-methoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
N-(3-methoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 355.31 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 2704946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).