N-(1,1-dioxothiolan-3-yl)-3,5-dinitrobenzamide

C11H11N3O7S — CID 5182225

IUPACN-(1,1-dioxothiolan-3-yl)-3,5-dinitrobenzamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C11H11N3O7S/c15-11(12-8-1-2-22(20,21)6-8)7-3-9(13(16)17)5-10(4-7)14(18)19/h3-5,8H,1-2,6H2,(H,12,15)
InChIKeyMVMKMIUFQUSEIL-UHFFFAOYSA-N
MW329.29 g/mol
LogP0.42
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-3,5-dinitrobenzamide

N-(1,1-dioxothiolan-3-yl)-3,5-dinitrobenzamide (PubChem CID 5182225) has the molecular formula C11H11N3O7S and a molecular weight of 329.29 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3,5-dinitrobenzamide
PubChem CID5182225
Molecular FormulaC11H11N3O7S
Molecular Weight329.29 g/mol
Exact Mass329.03
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3,5-dinitrobenzamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C11H11N3O7S/c15-11(12-8-1-2-22(20,21)6-8)7-3-9(13(16)17)5-10(4-7)14(18)19/h3-5,8H,1-2,6H2,(H,12,15)
InChIKeyMVMKMIUFQUSEIL-UHFFFAOYSA-N
XLogP0.42
TPSA149.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.29
LogP ≤ 50.42
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'}

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Related Compounds

3,4-dichloro-N-(1,1-dioxothiolan-3-yl)-5-nitrobenzamide
CID 43215623
3-chloro-N-(1,1-dioxothiolan-3-yl)-4-nitrobenzamide
CID 82781177
4-bromo-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide
CID 43215624
2-chloro-N-(1,1-dioxothiolan-3-yl)-5-nitropyridine-3-carboxamide
CID 103803501
1-N,3-N-dicyclopentyl-5-nitrobenzene-1,3-dicarboxamide
CID 4058305
N-cyclooctyl-3,5-dinitrobenzamide
CID 4130171
N-(1,1-dioxothiolan-3-yl)-4-hydrazinyl-3-nitrobenzamide
CID 62235008
3-(cyclopropylcarbamoyl)-5-nitrobenzoic acid
CID 69078594
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-nitrobenzoate
CID 6601192
3-bromo-N-cyclopropyl-5-nitrobenzamide
CID 26369865
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-nitrophenyl)urea
CID 7462537

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3,5-dinitrobenzamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3,5-dinitrobenzamide (CID 5182225) is N-(1,1-dioxothiolan-3-yl)-3,5-dinitrobenzamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3,5-dinitrobenzamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3,5-dinitrobenzamide is O=C(NC1CCS(=O)(=O)C1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3,5-dinitrobenzamide?
The InChIKey is MVMKMIUFQUSEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O7S/c15-11(12-8-1-2-22(20,21)6-8)7-3-9(13(16)17)5-10(4-7)14(18)19/h3-5,8H,1-2,6H2,(H,12,15).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-3,5-dinitrobenzamide?
N-(1,1-dioxothiolan-3-yl)-3,5-dinitrobenzamide has a molecular weight of 329.29 g/mol, XLogP of 0.42, 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)-3,5-dinitrobenzamide is sourced from PubChem (CID 5182225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).