N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-nitrophenoxy)acetamide

C13H16N2O6S — CID 2818482

IUPACN-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-nitrophenoxy)acetamide
SMILESCN(C(=O)COc1ccc([N+](=O)[O-])cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H16N2O6S/c1-14(11-6-7-22(19,20)9-11)13(16)8-21-12-4-2-10(3-5-12)15(17)18/h2-5,11H,6-9H2,1H3
InChIKeyNZHUIQBKFWMJOQ-UHFFFAOYSA-N
MW328.35 g/mol
LogP0.62
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-nitrophenoxy)acetamide

N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-nitrophenoxy)acetamide (PubChem CID 2818482) has the molecular formula C13H16N2O6S and a molecular weight of 328.35 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-nitrophenoxy)acetamide
PubChem CID2818482
Molecular FormulaC13H16N2O6S
Molecular Weight328.35 g/mol
Exact Mass328.07
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-nitrophenoxy)acetamide
SMILESCN(C(=O)COc1ccc([N+](=O)[O-])cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H16N2O6S/c1-14(11-6-7-22(19,20)9-11)13(16)8-21-12-4-2-10(3-5-12)15(17)18/h2-5,11H,6-9H2,1H3
InChIKeyNZHUIQBKFWMJOQ-UHFFFAOYSA-N
XLogP0.62
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 50.62
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-nitrophenoxy)acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-nitrophenoxy)acetamide (CID 2818482) is N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-nitrophenoxy)acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-nitrophenoxy)acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-nitrophenoxy)acetamide is CN(C(=O)COc1ccc([N+](=O)[O-])cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-nitrophenoxy)acetamide?
The InChIKey is NZHUIQBKFWMJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6S/c1-14(11-6-7-22(19,20)9-11)13(16)8-21-12-4-2-10(3-5-12)15(17)18/h2-5,11H,6-9H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-nitrophenoxy)acetamide?
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-nitrophenoxy)acetamide has a molecular weight of 328.35 g/mol, XLogP of 0.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-nitrophenoxy)acetamide is sourced from PubChem (CID 2818482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).