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

C14H13N3O7S — CID 4234289

IUPACN-(1,1-dioxothiolan-3-yl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESO=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C14H13N3O7S/c18-12(15-8-3-4-25(23,24)7-8)6-16-13(19)10-2-1-9(17(21)22)5-11(10)14(16)20/h1-2,5,8H,3-4,6-7H2,(H,15,18)
InChIKeyBBJNVOQGSSQGBP-UHFFFAOYSA-N
MW367.34 g/mol
LogP-0.51
Rot. Bonds4

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

N-(1,1-dioxothiolan-3-yl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 4234289) has the molecular formula C14H13N3O7S and a molecular weight of 367.34 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
PubChem CID4234289
Molecular FormulaC14H13N3O7S
Molecular Weight367.34 g/mol
Exact Mass367.05
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESO=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C14H13N3O7S/c18-12(15-8-3-4-25(23,24)7-8)6-16-13(19)10-2-1-9(17(21)22)5-11(10)14(16)20/h1-2,5,8H,3-4,6-7H2,(H,15,18)
InChIKeyBBJNVOQGSSQGBP-UHFFFAOYSA-N
XLogP-0.51
TPSA143.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.34
LogP ≤ 5-0.51
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-(1,1-dioxothiolan-3-yl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide (CID 4234289) is N-(1,1-dioxothiolan-3-yl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide is O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The InChIKey is BBJNVOQGSSQGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O7S/c18-12(15-8-3-4-25(23,24)7-8)6-16-13(19)10-2-1-9(17(21)22)5-11(10)14(16)20/h1-2,5,8H,3-4,6-7H2,(H,15,18).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?
N-(1,1-dioxothiolan-3-yl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 367.34 g/mol, XLogP of -0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 4234289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).