N-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]acetamide

C16H11N3O6 — CID 728371

IUPACN-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]acetamide
SMILESCC(=O)NN1C(=O)c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2C1=O
InChIInChI=1S/C16H11N3O6/c1-9(20)17-18-15(21)13-6-5-12(8-14(13)16(18)22)25-11-4-2-3-10(7-11)19(23)24/h2-8H,1H3,(H,17,20)
InChIKeyNTHPSDJLVXBITC-UHFFFAOYSA-N
MW341.28 g/mol
LogP2.03
Rot. Bonds4

About N-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]acetamide

N-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]acetamide (PubChem CID 728371) has the molecular formula C16H11N3O6 and a molecular weight of 341.28 g/mol. Its IUPAC name is N-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]acetamide
PubChem CID728371
Molecular FormulaC16H11N3O6
Molecular Weight341.28 g/mol
Exact Mass341.06
IUPAC NameN-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]acetamide
SMILESCC(=O)NN1C(=O)c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2C1=O
InChIInChI=1S/C16H11N3O6/c1-9(20)17-18-15(21)13-6-5-12(8-14(13)16(18)22)25-11-4-2-3-10(7-11)19(23)24/h2-8H,1H3,(H,17,20)
InChIKeyNTHPSDJLVXBITC-UHFFFAOYSA-N
XLogP2.03
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 52.03
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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Frequently Asked Questions

What is the IUPAC name of N-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]acetamide?
The IUPAC name of N-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]acetamide (CID 728371) is N-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]acetamide.
What is the SMILES notation for N-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]acetamide?
The canonical SMILES for N-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]acetamide is CC(=O)NN1C(=O)c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2C1=O.
What is the InChIKey of N-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]acetamide?
The InChIKey is NTHPSDJLVXBITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O6/c1-9(20)17-18-15(21)13-6-5-12(8-14(13)16(18)22)25-11-4-2-3-10(7-11)19(23)24/h2-8H,1H3,(H,17,20).
What are the key properties of N-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]acetamide?
N-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]acetamide has a molecular weight of 341.28 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]acetamide is sourced from PubChem (CID 728371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).